药学学报

No.	δ_C	δ_H		No.	δ_C
1	128.3			1′	139.6
2	108.0	6.70, s	2′	105.5	6.78, s
3	148.4		3′	149.2
4	139.8		4′	135.9
5	148.7		5′	149.2
6	126.9		6′	105.5	6.78, s
7	33.6	2.76, t (13.0) 2.89, d (7.9)	7′	47.2	4.22, d (10.1)
8	42.5	2.15, m	8′	53.9	2.32, m
9	72.9	3.56, t (10.2) 4.21, m	9′	72.9	4.16, t (7.1) 3.85, m
3-OCH₃	56.0	3. 78, s	3′-OCH₃	56.5	3.75, s
5-OCH₃	58.9	3. 61, s	5′-OCH₃	56.5	3.75, s
4-OH		10.56, s	4′-OH		10.76, s

No.

δ_C

δ_H

No.

δ_C

δ_H

128.3

1′

139.6

108.0

6.70, s

2′

105.5

6.78, s

148.4

3′

149.2

139.8

4′

135.9

148.7

5′

149.2

126.9

6′

105.5

6.78, s

33.6

2.76, t (13.0)
2.89, d (7.9)

7′

47.2

4.22, d (10.1)

42.5

2.15, m

8′

53.9

2.32, m

72.9

3.56, t (10.2)
4.21, m

9′

72.9

4.16, t (7.1)
3.85, m

3-OCH₃

56.0

3. 78, s

3′-OCH₃

56.5

3.75, s

5-OCH₃

58.9

3. 61, s

5′-OCH₃

56.5

3.75, s

4-OH

10.56, s

4′-OH

10.76, s

No.	δ_C	δ_H		No.	δ_C
1	128.3			1′	139.6
2	108.0	6.70, s	2′	105.5	6.78, s
3	148.4		3′	149.2
4	139.8		4′	135.9
5	148.7		5′	149.2
6	126.9		6′	105.5	6.78, s
7	33.6	2.76, t (13.0) 2.89, d (7.9)	7′	47.2	4.22, d (10.1)
8	42.5	2.15, m	8′	53.9	2.32, m
9	72.9	3.56, t (10.2) 4.21, m	9′	72.9	4.16, t (7.1) 3.85, m
3-OCH₃	56.0	3. 78, s	3′-OCH₃	56.5	3.75, s
5-OCH₃	58.9	3. 61, s	5′-OCH₃	56.5	3.75, s
4-OH		10.56, s	4′-OH		10.76, s

No.

δ_C

δ_H

No.

δ_C

δ_H

128.3

1′

139.6

108.0

6.70, s

2′

105.5

6.78, s

148.4

3′

149.2

139.8

4′

135.9

148.7

5′

149.2

126.9

6′

105.5

6.78, s

33.6

2.76, t (13.0)
2.89, d (7.9)

7′

47.2

4.22, d (10.1)

42.5

2.15, m

8′

53.9

2.32, m

72.9

3.56, t (10.2)
4.21, m

9′

72.9

4.16, t (7.1)
3.85, m

3-OCH₃

56.0

3. 78, s

3′-OCH₃

56.5

3.75, s

5-OCH₃

58.9

3. 61, s

5′-OCH₃

56.5

3.75, s

4-OH

10.56, s

4′-OH

10.76, s

No.	Retention time/min	MS error /mDa	Adducts	MS¹	MS²	Formula	Component	Classification
1	3.03	-0.6	[M-H]^-	137.023 8	93	C₇H₆O₃	4-Hydroxybenzoic acid	Phenolic acids
2	3.12	-0.4	[M-H]^-	593.150 8	353, 473, 383	C₂₇H₃₀O₁₅	Kaempferol-3-O-rutinoside	Flavonoids
3	3.4	-0.6	[M-H]^-	121.028 9	93	C₇H₆O₂	Benzoic acid	Phenolic acids
4	3.42	0.1	[M-H]^-	609.146 2	300	C₂₇H₃₀O₁₆	Rutin	Flavonoids
5	3.43	-0.3	[M+H]⁺	149.095 8	77, 121	C₁₀H₁₂O	trans-Anethole*	Terpenoids
6	3.52	-0.6	[M-H]^-	163.039 4	119	C₉H₈O₃	4-Hydroxycinnamic acid	Phenolic acids
7	3.52	-0.6	[M-H]^-	119.049 6	103, 91, 77	C₈H₈O	2,3-Dihydrobenzofuran*	Others
8	3.61	0.6	[M+Na]⁺	399.142 0	133	C₂₀H₂₄O₇	Neoolivil*	Lignans
9	3.64	-0.3	[M+NH₄]⁺	146.096 2	128, 127, 51	C₁₀H₈	Naphthalene*	Others
10	3.65	-0.7	[M-H]^-	150.055 4	119, 101	C₈H₉NO₂	4-Methoxyphenyl oxime*	Others
11	3.67	-0.8	[M-H]^-	193.049 8	108	C₁₀H₁₀O₄	Ferulic acid*	Phenolic acids
12	3.68	-0.8	[M-H]^-	191.034 2	176, 148, 108	C₁₀H₈O₄	Scopoletin	Benzopyranoids
13	3.68	0.	[M+H]⁺	165.054 6	149, 94	C₉H₈O₃	p-Coumaric acid*	Phenolic acids
14	3.83	-0.7	[M+HCOO]^-	195.101 9	135	C₁₀H₁₄O	Carvone*	Terpenoids
15	3.83	-0.2	[M+H]⁺	223.132 7	135, 161, 147	C₁₃H₁₈O₃	Dehydrovomifoliol*	Terpenoids
16	3.96	-0.4	[M-H]^-	401.160 0	385, 369	C₂₂H₂₆O₇	Nettlol*	Lignans
17	4.01	-0.9	[M+HCOO]^-	225.112 3	107, 93	C₁₁H₁₆O₂	1-Methoxy-4,4a,5,6,7,8-hexahydro- 2(3H)-naphthalenone*	Others
18	4.24	-0.6	[M-H]^-	137.023 8	93	C₇H₆O₃	Salicylic acid*	Phenolic acids
19	4.43	-0.2	[M+H]⁺	137.059 5	121	C₈H₈O₂	3′-Hydroxyacetophenone*	Terpenoids
20	4.44	-0.8	[M-H]^-	301.034 6	271, 196, 197	C₁₅H₁₀O₇	Quercetin	Flavonoids
21	4.49	-0.3	[M+NH₄]⁺	166.086 0	131	C₉H₈O₂	Cinnamic acid*	Phenolic acids
22	4.73	-0.1	[M-H₂O+H]⁺	341.138 2	137	C₂₀H₂₂O₆	Pinoresinol	Lignans
23	4.95	-0.3	[M+NH₄]⁺	186.148 6	81	C₁₀H₁₆O₂	2-Pinene-9,10-diol*	Terpenoids
24	5.13	-0.8	[M-H]^-	285.039 6	287, 241, 165	C₁₅H₁₀O₆	Kaempferol	Flavonoids
25	5.19	-1.0	[M+HCOO]^-	215.127 8	153	C₁₀H₁₈O₂	Pinanediol*	Terpenoids
26	5.39	0.1	[M-H₂O+H]⁺	341.138 4	309, 177, 267	C₂₀H₂₂O₆	Matairesinol*	Lignans
27	5.53	-0.8	[M+HCOO]^-	239.164 4	91, 105, 119	C₁₃H₂₂O	Geranyl acetone*	Terpenoids
28	5.61	-0.6	[M-H]^-	165.127 9	121, 119	C₁₁H₁₈O	3,7-Dimethyl-2,6-nonadienal*	Terpenoids
29	6.03	-0.8	[M+HCOO]^-	287.222 0	169	C₁₅H₃₀O₂	Pentadecanoic acid*	Fatty acids
30	6.82	-1.0	[M+HCOO]^-	237.148 6	119, 125, 139	C₁₃H₂₀O	β-Ionone*	Terpenoids
31	9.56	-1.2	[M+Na]⁺	367.150 4	67	C₂₀H₂₄O₅	3,4-Divanillyltetrahydrofuran	Lignans
32	9.56	-1.8	[M-H₂O+H]⁺	419.313 8	261, 353, 335, 145, 131	C₂₆H₄₄O₅	Ethyl isoallocholate*	Sterols
33	9.72	-0.8	[M-H]^-	223.133 1	205	C₁₃H₂₀O₃	Blumenol A	Terpenoids
34	10.11	-0.5	[M-H]^-	295.227 4	277, 233, 259	C₁₈H₃₂O₃	(9Z,11E)-13-Hydroxy-9,11- octadecadienoic acid	Terpenoids
35	10.11	-0.6	[M-H]^-	277.216 7	233, 259, 155	C₁₈H₃₀O₂	α-Linolenic acid*	Fatty acids
36	10.25	-0.5	[M-H]^-	277.144 1	171	C₁₆H₂₂O₄	Diocanol*	Terpenoids
37	11.17	-0.7	[M-H]^-	255.232 3	183	C₁₆H₃₂O₂	Palmitic acid	Fatty acids
38	11.26	-0.8	[M-H]^-	455.352 2	277, 149	C₃₀H₄₈O₃	Ursolic acid*	Terpenoids
39	11.76	-0.5	[M+HCOO]^-	313.274 3	149, 163	C₁₈H₃₆O	Hexahydrofarnesyl acetone*	Terpenoids
40	12.48	0.4	[M-H₂O+H]⁺	321.315 6	321	C₂₂H₄₂O₂	Erucic acid*	Fatty acids
41	12.72	-0.7	[M+HCOO]^-	341.305 4	239, 295, 281	C₂₀H₄₀O	Phytol	Terpenoids
42	13.13	-0.6	[M+HCOO]^-	621.436 6	117, 100	C₃₅H₆₀O₆	Daucosterol	Sterols
43	13.15	-0.1	[M-H₂O+H]⁺	397.382 8	163	C₂₉H₅₀O	β-Sitosterol	Sterols
44	13.84	-0.3	[M+NH₄]⁺	450.430 3	119, 374	C₂₉H₅₂O₂	(3β,24R)-Stigmastane-3,6-diol*	Sterols

No.

Retention time/min

MS error
/mDa

Adducts

MS¹

MS²

Formula

Component

Classification

3.03

-0.6

[M-H]^-

137.023 8

C₇H₆O₃

4-Hydroxybenzoic acid

Phenolic acids

3.12

-0.4

[M-H]^-

593.150 8

353, 473, 383

C₂₇H₃₀O₁₅

Kaempferol-3-O-rutinoside

Flavonoids

3.4

-0.6

[M-H]^-

121.028 9

C₇H₆O₂

Benzoic acid

Phenolic acids

3.42

0.1

[M-H]^-

609.146 2

300

C₂₇H₃₀O₁₆

Rutin

Flavonoids

3.43

-0.3

[M+H]⁺

149.095 8

77, 121

C₁₀H₁₂O

trans-Anethole*

Terpenoids

3.52

-0.6

[M-H]^-

163.039 4

119

C₉H₈O₃

4-Hydroxycinnamic acid

Phenolic acids

3.52

-0.6

[M-H]^-

119.049 6

103, 91, 77

C₈H₈O

2,3-Dihydrobenzofuran*

Others

3.61

0.6

[M+Na]⁺

399.142 0

133

C₂₀H₂₄O₇

Neoolivil*

Lignans

3.64

-0.3

[M+NH₄]⁺

146.096 2

128, 127, 51

C₁₀H₈

Naphthalene*

Others

3.65

-0.7

[M-H]^-

150.055 4

119, 101

C₈H₉NO₂

4-Methoxyphenyl oxime*

Others

3.67

-0.8

[M-H]^-

193.049 8

108

C₁₀H₁₀O₄

Ferulic acid*

Phenolic acids

3.68

-0.8

[M-H]^-

191.034 2

176, 148, 108

C₁₀H₈O₄

Scopoletin

Benzopyranoids

3.68

[M+H]⁺

165.054 6

149, 94

C₉H₈O₃

p-Coumaric acid*

Phenolic acids

3.83

-0.7

[M+HCOO]^-

195.101 9

135

C₁₀H₁₄O

Carvone*

Terpenoids

3.83

-0.2

[M+H]⁺

223.132 7

135, 161, 147

C₁₃H₁₈O₃

Dehydrovomifoliol*

Terpenoids

3.96

-0.4

[M-H]^-

401.160 0

385, 369

C₂₂H₂₆O₇

Nettlol*

Lignans

4.01

-0.9

[M+HCOO]^-

225.112 3

107, 93

C₁₁H₁₆O₂

1-Methoxy-4,4a,5,6,7,8-hexahydro-
2(3H)-naphthalenone*

Others

4.24

-0.6

[M-H]^-

137.023 8

C₇H₆O₃

Salicylic acid*

Phenolic acids

4.43

-0.2

[M+H]⁺

137.059 5

121

C₈H₈O₂

3′-Hydroxyacetophenone*

Terpenoids

4.44

-0.8

[M-H]^-

301.034 6

271, 196, 197

C₁₅H₁₀O₇

Quercetin

Flavonoids

4.49

-0.3

[M+NH₄]⁺

166.086 0

131

C₉H₈O₂

Cinnamic acid*

Phenolic acids

4.73

-0.1

[M-H₂O+H]⁺

341.138 2

137

C₂₀H₂₂O₆

Pinoresinol

Lignans

4.95

-0.3

[M+NH₄]⁺

186.148 6

C₁₀H₁₆O₂

2-Pinene-9,10-diol*

Terpenoids

5.13

-0.8

[M-H]^-

285.039 6

287, 241, 165

C₁₅H₁₀O₆

Kaempferol

Flavonoids

5.19

-1.0

[M+HCOO]^-

215.127 8

153

C₁₀H₁₈O₂

Pinanediol*

Terpenoids

5.39

0.1

[M-H₂O+H]⁺

341.138 4

309, 177, 267

C₂₀H₂₂O₆

Matairesinol*

Lignans

5.53

-0.8

[M+HCOO]^-

239.164 4

91, 105, 119

C₁₃H₂₂O

Geranyl acetone*

Terpenoids

5.61

-0.6

[M-H]^-

165.127 9

121, 119

C₁₁H₁₈O

3,7-Dimethyl-2,6-nonadienal*

Terpenoids

6.03

-0.8

[M+HCOO]^-

287.222 0

169

C₁₅H₃₀O₂

Pentadecanoic acid*

Fatty acids

6.82

-1.0

[M+HCOO]^-

237.148 6

119, 125, 139

C₁₃H₂₀O

β-Ionone*

Terpenoids

9.56

-1.2

[M+Na]⁺

367.150 4

C₂₀H₂₄O₅

3,4-Divanillyltetrahydrofuran

Lignans

9.56

-1.8

[M-H₂O+H]⁺

419.313 8

261, 353, 335,
145, 131

C₂₆H₄₄O₅

Ethyl isoallocholate*

Sterols

9.72

-0.8

[M-H]^-

223.133 1

205

C₁₃H₂₀O₃

Blumenol A

Terpenoids

10.11

-0.5

[M-H]^-

295.227 4

277, 233, 259

C₁₈H₃₂O₃

(9Z,11E)-13-Hydroxy-9,11-
octadecadienoic acid

Terpenoids

10.11

-0.6

[M-H]^-

277.216 7

233, 259, 155

C₁₈H₃₀O₂

α-Linolenic acid*

Fatty acids

10.25

-0.5

[M-H]^-

277.144 1

171

C₁₆H₂₂O₄

Diocanol*

Terpenoids

11.17

-0.7

[M-H]^-

255.232 3

183

C₁₆H₃₂O₂

Palmitic acid

Fatty acids

11.26

-0.8

[M-H]^-

455.352 2

277, 149

C₃₀H₄₈O₃

Ursolic acid*

Terpenoids

11.76

-0.5

[M+HCOO]^-

313.274 3

149, 163

C₁₈H₃₆O

Hexahydrofarnesyl acetone*

Terpenoids

12.48

0.4

[M-H₂O+H]⁺

321.315 6

321

C₂₂H₄₂O₂

Erucic acid*

Fatty acids

12.72

-0.7

[M+HCOO]^-

341.305 4

239, 295, 281

C₂₀H₄₀O

Phytol

Terpenoids

13.13

-0.6

[M+HCOO]^-

621.436 6

117, 100

C₃₅H₆₀O₆

Daucosterol

Sterols

13.15

-0.1

[M-H₂O+H]⁺

397.382 8

163

C₂₉H₅₀O

β-Sitosterol

Sterols

13.84

-0.3

[M+NH₄]⁺

450.430 3

119, 374

C₂₉H₅₂O₂

(3β,24R)-Stigmastane-3,6-diol*

Sterols

No.	Retention time/min	MS error /mDa	Adducts	MS¹	MS²	Formula	Component	Classification
1	3.03	-0.6	[M-H]^-	137.023 8	93	C₇H₆O₃	4-Hydroxybenzoic acid	Phenolic acids
2	3.12	-0.4	[M-H]^-	593.150 8	353, 473, 383	C₂₇H₃₀O₁₅	Kaempferol-3-O-rutinoside	Flavonoids
3	3.4	-0.6	[M-H]^-	121.028 9	93	C₇H₆O₂	Benzoic acid	Phenolic acids
4	3.42	0.1	[M-H]^-	609.146 2	300	C₂₇H₃₀O₁₆	Rutin	Flavonoids
5	3.43	-0.3	[M+H]⁺	149.095 8	77, 121	C₁₀H₁₂O	trans-Anethole*	Terpenoids
6	3.52	-0.6	[M-H]^-	163.039 4	119	C₉H₈O₃	4-Hydroxycinnamic acid	Phenolic acids
7	3.52	-0.6	[M-H]^-	119.049 6	103, 91, 77	C₈H₈O	2,3-Dihydrobenzofuran*	Others
8	3.61	0.6	[M+Na]⁺	399.142 0	133	C₂₀H₂₄O₇	Neoolivil*	Lignans
9	3.64	-0.3	[M+NH₄]⁺	146.096 2	128, 127, 51	C₁₀H₈	Naphthalene*	Others
10	3.65	-0.7	[M-H]^-	150.055 4	119, 101	C₈H₉NO₂	4-Methoxyphenyl oxime*	Others
11	3.67	-0.8	[M-H]^-	193.049 8	108	C₁₀H₁₀O₄	Ferulic acid*	Phenolic acids
12	3.68	-0.8	[M-H]^-	191.034 2	176, 148, 108	C₁₀H₈O₄	Scopoletin	Benzopyranoids
13	3.68	0.	[M+H]⁺	165.054 6	149, 94	C₉H₈O₃	p-Coumaric acid*	Phenolic acids
14	3.83	-0.7	[M+HCOO]^-	195.101 9	135	C₁₀H₁₄O	Carvone*	Terpenoids
15	3.83	-0.2	[M+H]⁺	223.132 7	135, 161, 147	C₁₃H₁₈O₃	Dehydrovomifoliol*	Terpenoids
16	3.96	-0.4	[M-H]^-	401.160 0	385, 369	C₂₂H₂₆O₇	Nettlol*	Lignans
17	4.01	-0.9	[M+HCOO]^-	225.112 3	107, 93	C₁₁H₁₆O₂	1-Methoxy-4,4a,5,6,7,8-hexahydro- 2(3H)-naphthalenone*	Others
18	4.24	-0.6	[M-H]^-	137.023 8	93	C₇H₆O₃	Salicylic acid*	Phenolic acids
19	4.43	-0.2	[M+H]⁺	137.059 5	121	C₈H₈O₂	3′-Hydroxyacetophenone*	Terpenoids
20	4.44	-0.8	[M-H]^-	301.034 6	271, 196, 197	C₁₅H₁₀O₇	Quercetin	Flavonoids
21	4.49	-0.3	[M+NH₄]⁺	166.086 0	131	C₉H₈O₂	Cinnamic acid*	Phenolic acids
22	4.73	-0.1	[M-H₂O+H]⁺	341.138 2	137	C₂₀H₂₂O₆	Pinoresinol	Lignans
23	4.95	-0.3	[M+NH₄]⁺	186.148 6	81	C₁₀H₁₆O₂	2-Pinene-9,10-diol*	Terpenoids
24	5.13	-0.8	[M-H]^-	285.039 6	287, 241, 165	C₁₅H₁₀O₆	Kaempferol	Flavonoids
25	5.19	-1.0	[M+HCOO]^-	215.127 8	153	C₁₀H₁₈O₂	Pinanediol*	Terpenoids
26	5.39	0.1	[M-H₂O+H]⁺	341.138 4	309, 177, 267	C₂₀H₂₂O₆	Matairesinol*	Lignans
27	5.53	-0.8	[M+HCOO]^-	239.164 4	91, 105, 119	C₁₃H₂₂O	Geranyl acetone*	Terpenoids
28	5.61	-0.6	[M-H]^-	165.127 9	121, 119	C₁₁H₁₈O	3,7-Dimethyl-2,6-nonadienal*	Terpenoids
29	6.03	-0.8	[M+HCOO]^-	287.222 0	169	C₁₅H₃₀O₂	Pentadecanoic acid*	Fatty acids
30	6.82	-1.0	[M+HCOO]^-	237.148 6	119, 125, 139	C₁₃H₂₀O	β-Ionone*	Terpenoids
31	9.56	-1.2	[M+Na]⁺	367.150 4	67	C₂₀H₂₄O₅	3,4-Divanillyltetrahydrofuran	Lignans
32	9.56	-1.8	[M-H₂O+H]⁺	419.313 8	261, 353, 335, 145, 131	C₂₆H₄₄O₅	Ethyl isoallocholate*	Sterols
33	9.72	-0.8	[M-H]^-	223.133 1	205	C₁₃H₂₀O₃	Blumenol A	Terpenoids
34	10.11	-0.5	[M-H]^-	295.227 4	277, 233, 259	C₁₈H₃₂O₃	(9Z,11E)-13-Hydroxy-9,11- octadecadienoic acid	Terpenoids
35	10.11	-0.6	[M-H]^-	277.216 7	233, 259, 155	C₁₈H₃₀O₂	α-Linolenic acid*	Fatty acids
36	10.25	-0.5	[M-H]^-	277.144 1	171	C₁₆H₂₂O₄	Diocanol*	Terpenoids
37	11.17	-0.7	[M-H]^-	255.232 3	183	C₁₆H₃₂O₂	Palmitic acid	Fatty acids
38	11.26	-0.8	[M-H]^-	455.352 2	277, 149	C₃₀H₄₈O₃	Ursolic acid*	Terpenoids
39	11.76	-0.5	[M+HCOO]^-	313.274 3	149, 163	C₁₈H₃₆O	Hexahydrofarnesyl acetone*	Terpenoids
40	12.48	0.4	[M-H₂O+H]⁺	321.315 6	321	C₂₂H₄₂O₂	Erucic acid*	Fatty acids
41	12.72	-0.7	[M+HCOO]^-	341.305 4	239, 295, 281	C₂₀H₄₀O	Phytol	Terpenoids
42	13.13	-0.6	[M+HCOO]^-	621.436 6	117, 100	C₃₅H₆₀O₆	Daucosterol	Sterols
43	13.15	-0.1	[M-H₂O+H]⁺	397.382 8	163	C₂₉H₅₀O	β-Sitosterol	Sterols
44	13.84	-0.3	[M+NH₄]⁺	450.430 3	119, 374	C₂₉H₅₂O₂	(3β,24R)-Stigmastane-3,6-diol*	Sterols

No.

Retention time/min

MS error
/mDa

Adducts

MS¹

MS²

Formula

Component

Classification

3.03

-0.6

[M-H]^-

137.023 8

C₇H₆O₃

4-Hydroxybenzoic acid

Phenolic acids

3.12

-0.4

[M-H]^-

593.150 8

353, 473, 383

C₂₇H₃₀O₁₅

Kaempferol-3-O-rutinoside

Flavonoids

3.4

-0.6

[M-H]^-

121.028 9

C₇H₆O₂

Benzoic acid

Phenolic acids

3.42

0.1

[M-H]^-

609.146 2

300

C₂₇H₃₀O₁₆

Rutin

Flavonoids

3.43

-0.3

[M+H]⁺

149.095 8

77, 121

C₁₀H₁₂O

trans-Anethole*

Terpenoids

3.52

-0.6

[M-H]^-

163.039 4

119

C₉H₈O₃

4-Hydroxycinnamic acid

Phenolic acids

3.52

-0.6

[M-H]^-

119.049 6

103, 91, 77

C₈H₈O

2,3-Dihydrobenzofuran*

Others

3.61

0.6

[M+Na]⁺

399.142 0

133

C₂₀H₂₄O₇

Neoolivil*

Lignans

3.64

-0.3

[M+NH₄]⁺

146.096 2

128, 127, 51

C₁₀H₈

Naphthalene*

Others

3.65

-0.7

[M-H]^-

150.055 4

119, 101

C₈H₉NO₂

4-Methoxyphenyl oxime*

Others

3.67

-0.8

[M-H]^-

193.049 8

108

C₁₀H₁₀O₄

Ferulic acid*

Phenolic acids

3.68

-0.8

[M-H]^-

191.034 2

176, 148, 108

C₁₀H₈O₄

Scopoletin

Benzopyranoids

3.68

[M+H]⁺

165.054 6

149, 94

C₉H₈O₃

p-Coumaric acid*

Phenolic acids

3.83

-0.7

[M+HCOO]^-

195.101 9

135

C₁₀H₁₄O

Carvone*

Terpenoids

3.83

-0.2

[M+H]⁺

223.132 7

135, 161, 147

C₁₃H₁₈O₃

Dehydrovomifoliol*

Terpenoids

3.96

-0.4

[M-H]^-

401.160 0

385, 369

C₂₂H₂₆O₇

Nettlol*

Lignans

4.01

-0.9

[M+HCOO]^-

225.112 3

107, 93

C₁₁H₁₆O₂

1-Methoxy-4,4a,5,6,7,8-hexahydro-
2(3H)-naphthalenone*

Others

4.24

-0.6

[M-H]^-

137.023 8

C₇H₆O₃

Salicylic acid*

Phenolic acids

4.43

-0.2

[M+H]⁺

137.059 5

121

C₈H₈O₂

3′-Hydroxyacetophenone*

Terpenoids

4.44

-0.8

[M-H]^-

301.034 6

271, 196, 197

C₁₅H₁₀O₇

Quercetin

Flavonoids

4.49

-0.3

[M+NH₄]⁺

166.086 0

131

C₉H₈O₂

Cinnamic acid*

Phenolic acids

4.73

-0.1

[M-H₂O+H]⁺

341.138 2

137

C₂₀H₂₂O₆

Pinoresinol

Lignans

4.95

-0.3

[M+NH₄]⁺

186.148 6

C₁₀H₁₆O₂

2-Pinene-9,10-diol*

Terpenoids

5.13

-0.8

[M-H]^-

285.039 6

287, 241, 165

C₁₅H₁₀O₆

Kaempferol

Flavonoids

5.19

-1.0

[M+HCOO]^-

215.127 8

153

C₁₀H₁₈O₂

Pinanediol*

Terpenoids

5.39

0.1

[M-H₂O+H]⁺

341.138 4

309, 177, 267

C₂₀H₂₂O₆

Matairesinol*

Lignans

5.53

-0.8

[M+HCOO]^-

239.164 4

91, 105, 119

C₁₃H₂₂O

Geranyl acetone*

Terpenoids

5.61

-0.6

[M-H]^-

165.127 9

121, 119

C₁₁H₁₈O

3,7-Dimethyl-2,6-nonadienal*

Terpenoids

6.03

-0.8

[M+HCOO]^-

287.222 0

169

C₁₅H₃₀O₂

Pentadecanoic acid*

Fatty acids

6.82

-1.0

[M+HCOO]^-

237.148 6

119, 125, 139

C₁₃H₂₀O

β-Ionone*

Terpenoids

9.56

-1.2

[M+Na]⁺

367.150 4

C₂₀H₂₄O₅

3,4-Divanillyltetrahydrofuran

Lignans

9.56

-1.8

[M-H₂O+H]⁺

419.313 8

261, 353, 335,
145, 131

C₂₆H₄₄O₅

Ethyl isoallocholate*

Sterols

9.72

-0.8

[M-H]^-

223.133 1

205

C₁₃H₂₀O₃

Blumenol A

Terpenoids

10.11

-0.5

[M-H]^-

295.227 4

277, 233, 259

C₁₈H₃₂O₃

(9Z,11E)-13-Hydroxy-9,11-
octadecadienoic acid

Terpenoids

10.11

-0.6

[M-H]^-

277.216 7

233, 259, 155

C₁₈H₃₀O₂

α-Linolenic acid*

Fatty acids

10.25

-0.5

[M-H]^-

277.144 1

171

C₁₆H₂₂O₄

Diocanol*

Terpenoids

11.17

-0.7

[M-H]^-

255.232 3

183

C₁₆H₃₂O₂

Palmitic acid

Fatty acids

11.26

-0.8

[M-H]^-

455.352 2

277, 149

C₃₀H₄₈O₃

Ursolic acid*

Terpenoids

11.76

-0.5

[M+HCOO]^-

313.274 3

149, 163

C₁₈H₃₆O

Hexahydrofarnesyl acetone*

Terpenoids

12.48

0.4

[M-H₂O+H]⁺

321.315 6

321

C₂₂H₄₂O₂

Erucic acid*

Fatty acids

12.72

-0.7

[M+HCOO]^-

341.305 4

239, 295, 281

C₂₀H₄₀O

Phytol

Terpenoids

13.13

-0.6

[M+HCOO]^-

621.436 6

117, 100

C₃₅H₆₀O₆

Daucosterol

Sterols

13.15

-0.1

[M-H₂O+H]⁺

397.382 8

163

C₂₉H₅₀O

β-Sitosterol

Sterols

13.84

-0.3

[M+NH₄]⁺

450.430 3

119, 374

C₂₉H₅₂O₂

(3β,24R)-Stigmastane-3,6-diol*

Sterols

Group	Ear weight index/mg·g^-1	Skin reaction score
Control	1.59 ± 0.28	0.38 ± 0.48
Cinnamic acid	1.93 ± 0.16^*	1.25 ± 0.43^**
Salicylic acid	1.90 ± 0.14^*	0.75 ± 0.66
Anethole	1.91 ± 0.12^*	0.63 ± 0.70
Carvone	1.82 ± 0.21	1.00 ± 0.71
Benzocaine	1.95 ± 0.15^*	1.50 ± 1.12^*

Group

Ear weight index/mg·g^-1

Skin reaction score

Control

1.59 ± 0.28

0.38 ± 0.48

Cinnamic acid

1.93 ± 0.16^*

1.25 ± 0.43^**

Salicylic acid

1.90 ± 0.14^*

0.75 ± 0.66

Anethole

1.91 ± 0.12^*

0.63 ± 0.70

Carvone

1.82 ± 0.21

1.00 ± 0.71

Benzocaine

1.95 ± 0.15^*

1.50 ± 1.12^*

Group	Ear weight index/mg·g^-1	Skin reaction score
Control	1.59 ± 0.28	0.38 ± 0.48
Cinnamic acid	1.93 ± 0.16^*	1.25 ± 0.43^**
Salicylic acid	1.90 ± 0.14^*	0.75 ± 0.66
Anethole	1.91 ± 0.12^*	0.63 ± 0.70
Carvone	1.82 ± 0.21	1.00 ± 0.71
Benzocaine	1.95 ± 0.15^*	1.50 ± 1.12^*

Group

Ear weight index/mg·g^-1

Skin reaction score

Control

1.59 ± 0.28

0.38 ± 0.48

Cinnamic acid

1.93 ± 0.16^*

1.25 ± 0.43^**

Salicylic acid

1.90 ± 0.14^*

0.75 ± 0.66

Anethole

1.91 ± 0.12^*

0.63 ± 0.70

Carvone

1.82 ± 0.21

1.00 ± 0.71

Benzocaine

1.95 ± 0.15^*

1.50 ± 1.12^*

Group	Histamine /μg·mL^-1		NO /μmol·L^-1
Control	1.27 ± 0.12	16.15 ± 0.45		11.29 ± 2.83	11.84 ± 0.93
Cinnamic acid	2.88 ± 0.14^***	26.67 ± 0.46^***	16.34 ± 2.16^*	15.19 ± 0.37^**
Salicylic acid	2.27 ± 0.23^***	19.67 ± 0.95^***	18.39 ± 1.95^*	15.53 ± 0.92^**
Anethole	1.63 ± 0.07^**	19.36 ± 3.42^*	15.60 ± 3.07	14.65 ± 1.77
Carvone	1.62 ± 0.11^**	17.67 ± 1.33^*	13.81 ± 4.54	12.48 ± 0.33
Benzocaine	2.09 ± 0.16^**	19.06 ± 1.74^**	34.43 ± 5.32^**	16.60 ± 0.37^**

Group

Histamine /μg·mL^-1

NO /μmol·L^-1

Skin

Blood

Skin

Blood

Control

1.27 ± 0.12

16.15 ± 0.45

11.29 ± 2.83

11.84 ± 0.93

Cinnamic acid

2.88 ± 0.14^***

26.67 ± 0.46^***

16.34 ± 2.16^*

15.19 ± 0.37^**

Salicylic acid

2.27 ± 0.23^***

19.67 ± 0.95^***

18.39 ± 1.95^*

15.53 ± 0.92^**

Anethole

1.63 ± 0.07^**

19.36 ± 3.42^*

15.60 ± 3.07

14.65 ± 1.77

Carvone

1.62 ± 0.11^**

17.67 ± 1.33^*

13.81 ± 4.54

12.48 ± 0.33

Benzocaine

2.09 ± 0.16^**

19.06 ± 1.74^**

34.43 ± 5.32^**

16.60 ± 0.37^**

Group	Histamine /μg·mL^-1		NO /μmol·L^-1
Control	1.27 ± 0.12	16.15 ± 0.45		11.29 ± 2.83	11.84 ± 0.93
Cinnamic acid	2.88 ± 0.14^***	26.67 ± 0.46^***	16.34 ± 2.16^*	15.19 ± 0.37^**
Salicylic acid	2.27 ± 0.23^***	19.67 ± 0.95^***	18.39 ± 1.95^*	15.53 ± 0.92^**
Anethole	1.63 ± 0.07^**	19.36 ± 3.42^*	15.60 ± 3.07	14.65 ± 1.77
Carvone	1.62 ± 0.11^**	17.67 ± 1.33^*	13.81 ± 4.54	12.48 ± 0.33
Benzocaine	2.09 ± 0.16^**	19.06 ± 1.74^**	34.43 ± 5.32^**	16.60 ± 0.37^**

Group

Histamine /μg·mL^-1

NO /μmol·L^-1

Skin

Blood

Skin

Blood

Control

1.27 ± 0.12

16.15 ± 0.45

11.29 ± 2.83

11.84 ± 0.93

Cinnamic acid

2.88 ± 0.14^***

26.67 ± 0.46^***

16.34 ± 2.16^*

15.19 ± 0.37^**

Salicylic acid

2.27 ± 0.23^***

19.67 ± 0.95^***

18.39 ± 1.95^*

15.53 ± 0.92^**

Anethole

1.63 ± 0.07^**

19.36 ± 3.42^*

15.60 ± 3.07

14.65 ± 1.77

Carvone

1.62 ± 0.11^**

17.67 ± 1.33^*

13.81 ± 4.54

12.48 ± 0.33

Benzocaine

2.09 ± 0.16^**

19.06 ± 1.74^**

34.43 ± 5.32^**

16.60 ± 0.37^**

荨麻致接触性皮炎成分研究

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方博文 , 李晓波 , 成欢欢 , 彭颖 , 陈艳 , 王梦月 ^*

药学学报 | 研究论文 2025,60(11): 3467-3475

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药学学报 |研究论文 2025 , 60 (11) : 3467 -3475

荨麻致接触性皮炎成分研究

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方博文, 李晓波, 成欢欢, 彭颖, 陈艳, 王梦月^*

作者信息

上海交通大学药学院, 上海 200240

通讯作者:

王梦月, Tel: 86-21-34205222, E-mail: mywang@sjtu.edu.cn

作者简介:

作者贡献:

方博文完成成分分析、转录组分析、动物实验; 李晓波负责实验指导、论文修改; 成欢欢完成样品制备、细胞实验; 彭颖负责数据统计、分析; 陈艳负责成分分离; 王梦月负责实验设计、结构解析和文章撰写。

Study on the contact dermatitis-causing components in Urtica fissa

Bo-wen FANG, Xiao-bo LI, Huan-huan CHENG, Ying PENG, Yan CHEN, Meng-yue WANG^*

Affiliations

School of Pharmaceutical Science, Shanghai Jiao Tong University, Shanghai 200240, China

出版时间: 2025-11-12 doi: 10.16438/j.0513-4870.2025-0798

文章导航

摘要

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荨麻为常用中药, 在应用过程中常致接触性皮炎, 但其致炎成分尚未见研究报道。本文首先采用RAW264.7细胞模型, 确定二氯甲烷部位为致炎部位; 然后, 采用硅胶柱层析、制备HPLC等色谱技术, 结合HRMS、NMR、UPLC-IM-Q-TOF-MS方法, 从致炎部位中鉴定了荨麻酚、肉桂酸、水杨酸等44种成分; 接着, 采用转录组学分析、结合分子对接方法, 确定了潜在致炎成分; 最后, 采用小鼠皮肤开放涂布方法, 对潜在致炎成分进行评价, 结果发现, 肉桂酸、水杨酸均能明显导致小鼠皮肤红斑、耳肿胀, 显著升高小鼠血清和皮肤中的组胺、NO水平, 为荨麻的主要致炎成分。所有动物实验由上海交大实验中心伦理委员会审查并批准(批准号: A2025060-001)。本实验为荨麻的进一步研究及应用提供了科学依据。

关键词

荨麻 / 接触性皮炎 / 致炎成分 / 酚酸

Abstract

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Urtica fissa, a commonly used traditional Chinese herb, frequently causes contact dermatitis during application. However, the inflammatory components have not been reported. In this study, RAW264.7 cell model was employed first to identify the dichloromethane fraction as the primary inflammatory fraction. Then, using chromatographic techniques such as silica gel column chromatography and preparative HPLC, combined with HR-MS, NMR, and UPLC-IM-Q-TOF-MS analysis, 44 compounds, including nettlol, cinnamic acid, and salicylic acid, were identified from the dichloromethane fraction. Subsequently, the potential inflammatory components were confirmed by transcriptomic analysis and molecular docking. Finally, the inflammatory effects of these candidates were evaluated by an open topical application test on mouse skin. The results showed that cinnamic acid and salicylic acid significantly induced skin erythema and ear swelling in mice, and markedly elevated histamine and NO levels in serum and skin, confirming them as the key inflammatory constituents. All animal experiments were reviewed and approved by the Ethics Committee of Shanghai Jiao Tong University Laboratory Center (A2025060-001). The findings of this study provided a scientific basis for further research and application of U. fissa.

Key words

Urtica fissa / contact dertermitis / inflammatory component / phenolic acid

引用本文

方博文, 李晓波, 成欢欢, 彭颖, 陈艳, 王梦月. 荨麻致接触性皮炎成分研究. 药学学报, 2025 , 60 (11) : 3467 -3475 . DOI: 10.16438/j.0513-4870.2025-0798

Bo-wen FANG, Xiao-bo LI, Huan-huan CHENG, Ying PENG, Yan CHEN, Meng-yue WANG. Study on the contact dermatitis-causing components in Urtica fissa[J]. Acta Pharmaceutica Sinica, 2025 , 60 (11) : 3467 -3475 . DOI: 10.16438/j.0513-4870.2025-0798

正文

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荨麻(Urtica fissa E. Prtiz.) 为荨麻科荨麻属植物, 广布于我国西南、西北、华南、华东、中南地区, 属常用药用植物。荨麻地上部分(荨麻草Urticae Fissae Herba)、叶(荨麻叶Urticae Fissae Folium)、地下部分(荨麻根Urticae Fissae Rhizoma) 均为常用中药, 具有祛风通络、活血止痛、平肝定惊、消积通便等功效, 常用于风湿痹痛、高血压、消化不良、大便不通等疾病的治疗^[1]。此外, 荨麻亦为常用纤维植物和野菜, 茎皮纤维常作纺织原料, 嫩叶和嫩茎可食, 应用非常广泛^[2]。然而, 接触荨麻常导致接触性皮炎, 出现严重瘙痒、红斑、水肿等一系列症状, 发作迅速且剧烈; 至今为止, 荨麻中引起皮炎的成分未见报道^{[3, 4]}。本研究首次对其致炎成分进行了研究, 从中发现多个致炎成分和1个新化合物(1, 图1), 为荨麻的进一步应用及安全性评价提供了科学依据。

材料与方法

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试药荨麻2024年6月采自安徽省芜湖市, 经上海交通大学药学院王梦月副教授鉴定为荨麻(Urtica fissa E. Prtiz.) 的干燥地上部分。色谱纯乙腈(批号: E228275)、甲醇(批号: E805152), 购自上海百灵威公司; 分析纯石油醚(60~90 ℃, 批号: 20231218)、二氯甲烷(批号: 20240815)、乙酸乙酯(批号: 20231012)、正丁醇(批号: 20230708)、甲醇(批号: 20240120)、乙醇(批号: 20240224), 购自国药集团化学试剂公司; 薄层层析硅胶G板(批号: 241011, 烟台江友硅胶公司); 200~300目柱色谱用硅胶(批号: P3578521, 青岛海洋化工公司); ODS反相硅胶(批号: 16412, 日本YMC公司); DMEM细胞基础培养基(批号: GP2208011, 美国Corning公司); 胎牛血清(批号: 04-001-1, 以色列Biological Industries公司); 1×PBS缓冲液(批号: 2022120040251, 武汉赛维尔生物科技公司); CCK-8 (批号: 0625C071L, 北京兰博利德公司); 苯佐卡因(批号: S30558, 上海源叶生物科技公司); 组胺ELISA定量试剂盒(批号: FY-EU1174, 武汉菲越生物有限公司); NO检测试剂盒(批号: Z938250313, 上海碧云天生物技术公司)。

仪器 Bruker AVANCE 700 MHz核磁共振仪(德国Bruker公司, 配有5 mm ¹H/¹³C/¹⁵N超低温探头), TMS为内标; Agilent 1260 Infinity Ⅱ制备型高效液相色谱仪(美国Agilent公司), 配有自动进样器、紫外检测器、G7159B馏分收集器、YMC色谱柱(250 mm × 20 mm, 5 μm); Acquity Ⅰ-class超高效液相色谱-VION离子淌度-四极杆飞行时间质谱联用仪(UPLC-IM-Q-TOF-MS, 美国Waters公司); P-2000型全自动数字旋光仪、J-1500多功能圆二色谱仪(日本JASCO); DLSB-3 L型低温冷却液循环泵(河南爱博特科技公司); EYELA N-101型旋转蒸发仪(日本东京理化公司); Steri-Cycle i160细胞培养箱、Varioskan Lux酶标仪、Heraguard ECO超净工作台(美国Thermo公司); BE-9010微孔板恒温振荡器(海门其林贝尔公司); OHAUS PWN85ZH电子分析天平(美国OHAUS公司)。

细胞与动物 小鼠RAW264.7单核巨噬细胞白血病细胞, 购自中国科学院上海细胞库(批号: ZQ220613-6)。BALB/c小鼠, 雌性, 体重18~20 g, 购于上海灵畅生物科技有限公司[合格证号: SCXK (沪) 2023-0003; 批号: JD-202503240012], 饲养于上海交通大学实验动物中心, 温度18~24 ℃, 相对湿度40%~60%, 12 h昼夜交替, 自由饮水进食。所有动物实验由上海交大实验中心伦理委员会审查并批准(批准号: A2025060-001)。

致炎部位筛选

样品制备荨麻草(10.65 kg) 粉碎成粗粉, 53 L乙醇冷浸10次(每次2天), 减压回收溶剂, 得醇提取物(629 g)。醇提物3 L纯水超声混悬, 依次用石油醚、二氯甲烷、乙酸乙酯、正丁醇萃取6次(每次250 mL)。减压回收溶剂, 得石油醚部位(242.4 g)、二氯甲烷部位(62.0 g)、乙酸乙酯部位(11.2 g)、正丁醇部位(21.7 g); 水层浓缩至干得水部位(174.8 g)。

NO测定 RAW264.7细胞, 加入完全培养基于培养箱(37 ℃、5% CO₂) 中培养。测量前, 先使用CCK-8法评价荨麻提取物各萃取部位(1 000、600、400、200 μg·mL^-1) 对细胞活性的影响, 确定安全给药浓度。然后, 用安全浓度的样品处理细胞(空白培养基为阴性对照, 苯佐卡因为阳性对照), 24 h后采用亚硝酸盐比色法(Griess显色法) 测定NO释放量^[5]。重复3次, 确定致炎部位。

致炎部位化学成分研究

成分的分离与鉴定二氯甲烷部位(51 g) 经硅胶柱层析(CC) 分离(CH₂Cl₂-MeOH 99∶1~3∶17), 得Fr.1~Fr.5。Fr.1 (1.4 g) 经再次硅胶CC (CH₂Cl₂-MeOH 49∶1~17∶3) 得化合物2 (5.6 mg)、3 (3.8 mg); Fr.2 (2.9 g) 经硅胶CC分离(CH₂Cl₂-MeOH 19∶1~17∶3) 后, 制备液相色谱(PHPLC) 纯化(MeCN-H₂O 1∶9~2∶3, 30 min, 12 mL·min^-1; 210 nm), 得化合物4 (2.7 mg)、5 (3.9 mg)、6 (7.4 mg)、7 (5.5 mg)。Fr.3 (3.1 g) 经ODS CC (MeCN-H₂O 3∶7~1∶9) 后, PHPLC纯化(MeCN-H₂O 1∶9~3∶2, 30 min, 12 mL·min^-1; 210 nm) 得化合物8 (5.2 mg)、9 (4.0 mg)、10 (3.6 mg)。Fr.4 (0.9 g) 经硅胶CC分离(CH₂Cl₂-MeOH 9∶1~4∶1) 后, PHPLC纯化(MeCN-H₂O 1∶9~9∶1, 30 min, 12 mL·min^-1; 210 nm), 得化合物1 (5.3 mg)、11 (4.7 mg)、12 (5.4 mg)、13 (2.8 mg)。Fr.5 (1.7 g) 经硅胶CC分离(CH₂Cl₂-MeOH 9∶1~3∶17) 后, PHPLC纯化(MeCN-H₂O 1∶9~9∶1, 30 min, 12 mL·min^-1; 210 nm), 得化合物14 (9.8 mg)、15 (3.6 mg)、16 (5.7 mg)。

UPLC-IM-Q-TOF-MS/MS分析色谱条件: BEH C₁₈色谱柱(100 mm × 2.1 mm, 1.7 μm); 0.1%甲酸水(A) 和0.1%甲酸乙腈(B) 洗脱(0~3 min, 5%~20% B; 3~10 min, 20%~100% B; 10~12 min, 100% B; 12~15 min, 100%~5% B; 15~20 min, 5% B; 流速0.4 mL·min^-1); 柱温45 ℃; 进样1 μL。质谱条件: 采集模式为低能量/高能量切换扫描(MS^E); 离子模式为电喷雾正离子/负离子模式分别扫描; 毛细管电压为2 kV; 锥孔电压为40 V; 雾化气温度为450 ℃; 雾化气流量为900 L·h^-1; 锥孔反吹气为50 L·h^-1; 离子源温度为115 ℃; 扫描范围为m/z 50~1 000; 扫描速度为0.2 s; 碰撞能量为6 eV (低能量) /40 eV (高能量)。供试品溶液的制备: 粉末1 g, 50 mL甲醇回流1 h, 离心, 上清液减压浓缩干燥后, 80%乙腈定容至10 mL。对照品溶液的制备: 取化合物1~16各1 mg, 80%乙腈定容至10 mL。化合物数据库的建立: 系统查阅文献, 选择报道存在于荨麻属植物的9大类共139种成分, 将其名称、分子式、精确分子量和包含结构信息的mol文件整合为数据库。供试品溶液的检测: 正离子/负离子模式下分别进样检测。结合对照品以及色谱峰的保留时间、加合方式、特征碎片质荷比等信息, 对供试品中所含的化学成分进行定性分析。

潜在致炎成分的确定

致炎候选成分分析综合提取分离、结构鉴定结果, 以及UPLC-IM-Q-TOF-MS分析结果, 明确致炎部位的化学成分组成; 然后, 在比较毒理基因组学数据库(CTD) 中逐一进行检索, 筛选出可能诱发炎症反应的成分, 用于后续的分子对接。

致炎关键靶点的转录组学分析二氯甲烷部位(400 μg·mL^-1) 处理RAW264.7细胞; 同时, 使用完全培养基作为空白对照。给药后24 h, 弃去含药细胞上清, 加入TriZol裂解细胞, 经过质检后上机进行转录组测序。筛选出其中表达发生显著变化的关键靶点, 用于后续的分子对接。

分子对接通过HMDB、Chemical Book等数据库下载候选成分的MOL2结构, 并通过PDB数据库下载关键靶点的结构, 将两者经过去水、去配体、加氢等步骤后转为PDBQT格式后, 使用AutoDock软件进行分子对接, 确定潜在致炎成分。

潜在致敏成分的动物评价

动物实验雌性BALB/c小鼠随机分成6组: 肉桂酸组、水杨酸组、茴香脑组、香芹酮组、阳性对照组、阴性对照组, 每组8只。使用75%乙醇作为溶剂, 将各组受试物配制成1.5 mg·mL^-1的溶液(75%乙醇为阴性对照, 苯佐卡因为阳性对照)。经适应性饲养1周后, 每只小鼠准确称量体重。从第1天开始, 将受试物涂布于小鼠右耳(每耳25 μL) 和背部(每只25 μL), 连续3天, 给药后观察小鼠体征。第6天, 在完成体重称量和体征观察后, 小鼠麻醉, 眼眶取血, 取下小鼠的右耳和背部受试部位皮肤备用。

耳重指数测定取下的小鼠右耳使用PBS缓冲液洗涤, 滤纸吸干后精确称量湿重, 计算各组小鼠的耳重指数。耳重指数(mg·g^-1) =小鼠右耳湿重(mg)/小鼠体质量(g)。

皮肤反应评分观察皮肤红斑形成情况, 并进行评分: 无红斑, 0分; 轻微可见红斑, 1分; 中度红斑, 2分; 重度红斑, 3分; 水肿性红斑, 4分^[6]。

血清和皮肤中组胺、NO的测定小鼠血液于常温下静置2 h后, 在3 000 r·min^-1下离心15 min, 收集上层血清。背部皮肤按照1∶10 (w/v) 的比例加入PBS缓冲液匀浆, 10 000 r·min^-1离心5 min, 收集上清液, 相应试剂盒测定各组小鼠血清和组织匀浆中组胺、NO的含量。

统计学分析 实验数据以

$ \overline{x} $

± s表示, 采用SPSS 22.0软件进行数据分析, 组间比较进行t检验, P < 0.05为差异有统计学意义。

结果

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1　致炎部位筛选

使用不同浓度的荨麻萃取部位(石油醚、二氯甲烷、乙酸乙酯、正丁醇、水部位) 处理RAW264.7细胞之后, 通过CCK-8实验测得的各组细胞存活率, 结果发现在400 μg·mL^-1浓度下, 各受试组均未见明显细胞毒性(存活率大于90%)。

使用荨麻提取物各萃取部位(400 μg·mL^-1) 处理RAW264.7细胞后, 一氧化氮(NO) 试剂盒测定其含量。结果发现, 二氯甲烷部位能显著促进NO释放; 其余部位均未表现出明显的促NO释放效果。因此, 确定二氯甲烷部位为致炎活性部位。

2　致炎部位化学成分研究

2.1　提取分离、结构鉴定

采用硅胶柱层析、半制备HPLC等方法, 对活性部位的化学成分进行了较系统研究。从中分离鉴定了荨麻酚(1)、松脂醇(2)、香草酸(3)、肉桂酸(4)、水杨酸(5)、乌苏酸(6)、对香豆酸(7)、反式茴香脑(8)、香芹酮(9)、corydyrrole A (10)、α-亚油酸(11)、新橄榄脂素(12)、阿魏酸(13)、对羟基苯甲酸(14)、槲皮素(15)、东莨菪内酯(16)。其中, 化合物1为新化合物(图1); 化合物4~9、11~13均为首次从荨麻U. fissa中分离。

化合物1 白色粉末;

$ {\left[\alpha \right]}_{\mathrm{D}}^{20} $

= -3.9 (c 0.08, MeOH); HR-ESI-MS给出准分子离子峰m/z 401.164 2 [M-H]^- (C₂₂H₂₅O₇, 计算值401.160 0), 结合¹H NMR和¹³C NMR数据(表1), 确定化合物1的分子式为C₂₂H₂₆O₇。化合物1的¹H NMR出现4个甲氧基信号(δ_H 3.61, 3H, s; δ_H 3.75, 6H, s; δ_H 3.78, 3H, s)、3个芳氢信号(δ_H 6.70, 1H, s; δ_H 6.78, 2H, s); ¹³C NMR结合HSQC谱分析, 可知化合物1含有12个芳碳、2个连氧仲碳(δ_C 72.9); 此外, 在高场还出现3个叔碳(δ_C 42.5、47.2、53.9)、1个仲碳信号(δ_C 33.6)。上述结果表明化合物1为连有4个甲氧基的芳基四氢萘类木脂素。HMBC谱显示, 4个甲氧基分别与C-3、5、3′、5′相连, 提示化合物1平面结构为脱水表南烛木树脂酚^[7]。NOESY谱中, δ_H 4.22 (H-7′) 与δ_H 3.85 (H-9′β)、δ_H 4.22 (H-7′) 与δ_H 2.32 (H-8′) 存在明显相关, 表明H-7′、H-8′为β构型; δ_H 2.15 (H-8) 与δ_H 2.76 (H-7α) 存在明显相关, 提示H-8为α构型。化合物1的CD谱在245、276 nm出现负性Cotton曲线, 在288出现正性Cotton曲线, 与(7′R, 8′R, 8R)-表南烛木树脂酚及(7′R, 8′R, 8R)-1计算CD结果一致。因此, 化合物1最终确定为(7′R, 8′R, 8R)-脱水表南烛木树脂酚, 根据其来源命名为荨麻酚(nettlol)。

2.2　UPLC-IM-Q-TOF-MS分析

使用UPLC-IM-Q-TOF-MS/MS方法, 对二氯甲烷部位化学成分进行进一步分析, 结果鉴定出了44种成分。其中, nettlol、水杨酸、肉桂酸、反式茴香脑、香芹酚、乌苏酸、芥酸、dehydrovomifoliol等28种成分均为首次从荨麻U. fissa中发现(图2, 表2)。

3　潜在致炎成分的确定

3.1　致炎候选成分分析

使用CTD数据库对二氯甲烷部位检出的44种成分进行检索, 结果发现, 明确能够促进或诱发接触性皮炎(急性)、炎症等疾病或症状的成分共有6种: 茴香脑、苯甲酸、香芹酮、肉桂酸、棕榈酸、水杨酸。因此, 上述6种成分及化合物1作为二氯甲烷部位中的致炎候选成分, 用于后续的分子对接研究。

3.2　致炎关键靶点的转录组学分析

二氯甲烷部位处理RAW264.7细胞24 h后, 进行转录组测序。细胞转录组表达量差异统计分析结果如图3所示: 样品处理后, RAW264.7细胞中表达发生显著上调的基因有927个, 占基因总数的1.62%; 表达发生显著下调的基因有2 254个, 占基因总数的3.94%; 基因表达发生显著变化的基因占比超过5%, 表明二氯甲烷部位处理对RAW264.7细胞的基因表达影响显著。

表达发生显著改变的基因KEGG分析结果如图4所示。表达显著上调的基因中, 与炎症反应相关度较高的包括“信号分子和相互作用”“信号转导”“环境适应”和“免疫系统”四大类通路, 取其并集得到二氯甲烷部位处理后RAW264.7细胞中表达显著上调的共94个代表性基因。表达显著下调的基因中, 与炎症反应相关度较高的包括“信号分子和相互作用”“信号转导”和“免疫系统”三大类通路, 取其并集得到二氯甲烷部位处理后RAW264.7细胞中表达显著上调的共391个代表性基因。细胞中表达发生显著上调/下调的基因之间没有交集, 表明上调和下调基因的表达相互独立, 共得到了485个表达发生显著改变的基因及其靶点。

将通过转录组分析所得到的485个基因表达发生显著改变的靶点、二氯甲烷部位中致炎候选成分的作用靶点, 以及接触性皮炎(急性)、炎症等疾病和症状的靶点三者相交, 结果如图5所示。通过取交集共得到14个关键交集靶点, 分别为BCL2、CASP1、CCL2、HMOX1、ICAM1、IL1B、IL6、JAK2、LCN2、NOS2、PTGS2、TFRC、TLR4和VEGFA。由于其中的TLR4无法找到准确的PDB格式, 因此将剩余的13个靶点用于后续的分子对接。

3.3　潜在致炎成分的确定

将上述致炎候选成分和关键靶点使用AutoDock软件进行分子对接, 各配体—受体对的结合能热图如图6所示: 肉桂酸、水杨酸、茴香脑、香芹酚与CASP1、HMOX1、JAK2和TFRC等受体之间具有极低的结合能。已有研究证实上述受体能通过影响炎症小体的组装、炎症因子的产生和释放, 以及免疫细胞的分化和增殖等过程调节炎症反应。上述结果提示肉桂酸、水杨酸、茴香脑、香芹酚可能具有致炎作用。因此, 肉桂酸、水杨酸、茴香脑、香芹酚作为潜在致炎成分, 进行后续动物实验评价。

4　潜在致炎成分的动物评价

4.1　对小鼠耳重指数的影响

经肉桂酸、水杨酸、茴香脑处理后, 小鼠耳重指数均出现了明显增加(P < 0.05), 表明其能够引发小鼠的耳部水肿。上述结果提示, 肉桂酸、水杨酸、茴香脑均能显著影响耳部血管通透性, 从而导致耳部水肿的发生(表3)。

4.2　对小鼠皮肤红斑的影响

经肉桂酸、水杨酸、茴香脑、香芹酮处理BALB/c小鼠背部皮肤后, 受试部位皮肤均出现了不同程度的红斑, 表明该局部组织发生了炎症反应。其中, 肉桂酸处理后小鼠局部皮肤红斑评分显著提高(P < 0.01, 表3), 程度与阳性药苯佐卡因相当。

4.3　对血清和皮肤中的组胺、NO水平的影响

与对照组相比, 阳性药苯佐卡因组在血清和皮肤中的组胺、NO水平均出现了显著升高(P < 0.01), 表明模型成功(表4)。在各实验组中, 肉桂酸和水杨酸处理后均能显著升高小鼠血清和组织中的组胺水平(P < 0.001); 茴香脑和香芹酮也能明显升高小鼠血清、皮肤组胺水平(P < 0.05)。结果表明, 肉桂酸、水杨酸、茴香脑和香芹酮均能通过升高BALB/c小鼠体内组胺的水平, 导致炎症的发生; 两种酚酸类成分促进BALB/c小鼠体内组胺释放的作用强于两种萜类成分。

此外, 肉桂酸和水杨酸组小鼠血清中的NO水平出现了显著升高(P < 0.01), 其皮肤中的NO水平也有明显升高(P < 0.05)。上述结果提示, 肉桂酸、水杨酸能够显著升高BALB/c小鼠皮肤及血液中的NO水平, 从而导致炎症的发生(表4)。

讨论

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荨麻属植物约35种, 广泛分布于北半球温带和亚热带, 为常用药用植物、纤维植物及野菜, 应用广泛。但在采收、加工、贮藏、运输过程中常导致接触性皮炎。据统计, 荨麻是导致接触性皮炎最常见的草本植物, 接触后常出现强烈瘙痒、皮疹、水肿等典型的炎症特征^[8]。然而, 迄今为止, 其致炎成分尚未见研究报道。基于此, 本文首次对荨麻(U. fissa E. Pritz.) 的致炎成分进行了系统研究。

鉴于荨麻化学成分非常复杂^[9], 本文首先选用小鼠RAW264.7单核巨噬细胞白血病细胞作为研究对象, 以NO释放量为指标筛选荨麻各致炎部位。结果发现, 二氯甲烷部位能显著促进NO的释放, 其余部位均无明显作用。因此, 确定二氯甲烷部位为荨麻致炎作用部位。为系统阐明二氯甲烷部位的化学成分, 本研究首先采用制备液相、NMR方法, 对其主要成分进行了分离鉴定, 结果从中分离了16种成分(包括1个新木脂素)。在此基础上, 运用UPLC-IM-Q-TOF-MS技术, 对二氯甲烷部位的化学成分进行进一步分析, 从中鉴定了44种成分。其中, 反式茴香脑、香芹酚、乌苏酸、芥酸等28种成分均为首次从荨麻(U. fissa E. Pritz.) 中发现。

结果表明, 二氯甲烷部位成分仍然复杂。为快速发现潜在的致炎成分, 本研究采用转录组学方法, 先确定了二氯甲烷部位的关键致炎靶点; 同时, 通过CTD数据库检索, 从该部位筛选出6种致炎候选成分。然后, 将6种致炎候选成分、新化合物与关键靶点对接, 确定了4个潜在致炎成分—肉桂酸、水杨酸、茴香脑、香芹酮。

最后, 以BALB/c小鼠作为受试对象, 对上述4个潜在致炎成分局部涂抹后, 观察皮肤红斑情况, 测定耳重指数, 以及血清和皮肤组织匀浆中的组胺、NO等炎症因子水平, 最终确定荨麻致接触性皮炎成分。

作为一种典型的炎症反应介质, 组胺能促进血管扩张、增加血管通透性以及刺激感觉神经末梢, 引发皮肤风团、局部水肿、红斑及播散性潮红^[10]。对小鼠血清和皮肤组织中组胺水平的定量检测结果均显示, 肉桂酸、水杨酸、茴香脑和香芹酮能够显著上调小鼠体内的组胺水平。肉桂酸和水杨酸促进组胺释放的效果甚至强于阳性药苯佐卡因。

NO作为重要的炎症介质, 可通过诱导氧化应激和激活炎症级联反应, 进而引起血管及淋巴管异常扩张、组织通透性增加等典型炎症病理变化, NO的含量水平已成为评估炎症反应强度的重要指标^[11]。本研究对各组小鼠血清和皮肤组织中NO水平的定量检测结果显示, 肉桂酸和水杨酸组分均能显著上调小鼠体内的NO水平。上述结果与耳重指数、皮肤红斑评价结果一致, 表明肉桂酸、水杨酸为荨麻主要致炎成分; 此外, 茴香脑、香芹酮亦具有致炎作用。

综上所述, 本文运用转录组学技术, 结合NMR、UPLC-IM-Q-TOF-MS, 以及小鼠皮肤开放涂布等方法, 首次对其致炎成分进行了较系统研究, 发现了多个致炎成分。结果表明荨麻致接触性皮炎具有多成分、多靶点、多途径的特点, 为荨麻的应用及进一步研究提供了科学依据。

参考文献

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2025年第60卷第11期

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doi: 10.16438/j.0513-4870.2025-0798

接收时间：2025-07-10
首发时间：2026-09-20
出版时间：2025-11-12

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收稿日期：2025-07-10
修回日期：2025-09-28

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上海交通大学药学院, 上海 200240

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王梦月, Tel: 86-21-34205222, E-mail: mywang@sjtu.edu.cn

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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No.	δ_C	δ_H		No.	δ_C
1	128.3			1′	139.6
2	108.0	6.70, s	2′	105.5	6.78, s
3	148.4		3′	149.2
4	139.8		4′	135.9
5	148.7		5′	149.2
6	126.9		6′	105.5	6.78, s
7	33.6	2.76, t (13.0) 2.89, d (7.9)	7′	47.2	4.22, d (10.1)
8	42.5	2.15, m	8′	53.9	2.32, m
9	72.9	3.56, t (10.2) 4.21, m	9′	72.9	4.16, t (7.1) 3.85, m
3-OCH₃	56.0	3. 78, s	3′-OCH₃	56.5	3.75, s
5-OCH₃	58.9	3. 61, s	5′-OCH₃	56.5	3.75, s
4-OH		10.56, s	4′-OH		10.76, s

No.

δ_C

δ_H

No.

δ_C

δ_H

128.3

1′

139.6

108.0

6.70, s

2′

105.5

6.78, s

148.4

3′

149.2

139.8

4′

135.9

148.7

5′

149.2

126.9

6′

105.5

6.78, s

33.6

2.76, t (13.0)
2.89, d (7.9)

7′

47.2

4.22, d (10.1)

42.5

2.15, m

8′

53.9

2.32, m

72.9

3.56, t (10.2)
4.21, m

9′

72.9

4.16, t (7.1)
3.85, m

3-OCH₃

56.0

3. 78, s

3′-OCH₃

56.5

3.75, s

5-OCH₃

58.9

3. 61, s

5′-OCH₃

56.5

3.75, s

4-OH

10.56, s

4′-OH

10.76, s

No.	Retention time/min	MS error /mDa	Adducts	MS¹	MS²	Formula	Component	Classification
1	3.03	-0.6	[M-H]^-	137.023 8	93	C₇H₆O₃	4-Hydroxybenzoic acid	Phenolic acids
2	3.12	-0.4	[M-H]^-	593.150 8	353, 473, 383	C₂₇H₃₀O₁₅	Kaempferol-3-O-rutinoside	Flavonoids
3	3.4	-0.6	[M-H]^-	121.028 9	93	C₇H₆O₂	Benzoic acid	Phenolic acids
4	3.42	0.1	[M-H]^-	609.146 2	300	C₂₇H₃₀O₁₆	Rutin	Flavonoids
5	3.43	-0.3	[M+H]⁺	149.095 8	77, 121	C₁₀H₁₂O	trans-Anethole*	Terpenoids
6	3.52	-0.6	[M-H]^-	163.039 4	119	C₉H₈O₃	4-Hydroxycinnamic acid	Phenolic acids
7	3.52	-0.6	[M-H]^-	119.049 6	103, 91, 77	C₈H₈O	2,3-Dihydrobenzofuran*	Others
8	3.61	0.6	[M+Na]⁺	399.142 0	133	C₂₀H₂₄O₇	Neoolivil*	Lignans
9	3.64	-0.3	[M+NH₄]⁺	146.096 2	128, 127, 51	C₁₀H₈	Naphthalene*	Others
10	3.65	-0.7	[M-H]^-	150.055 4	119, 101	C₈H₉NO₂	4-Methoxyphenyl oxime*	Others
11	3.67	-0.8	[M-H]^-	193.049 8	108	C₁₀H₁₀O₄	Ferulic acid*	Phenolic acids
12	3.68	-0.8	[M-H]^-	191.034 2	176, 148, 108	C₁₀H₈O₄	Scopoletin	Benzopyranoids
13	3.68	0.	[M+H]⁺	165.054 6	149, 94	C₉H₈O₃	p-Coumaric acid*	Phenolic acids
14	3.83	-0.7	[M+HCOO]^-	195.101 9	135	C₁₀H₁₄O	Carvone*	Terpenoids
15	3.83	-0.2	[M+H]⁺	223.132 7	135, 161, 147	C₁₃H₁₈O₃	Dehydrovomifoliol*	Terpenoids
16	3.96	-0.4	[M-H]^-	401.160 0	385, 369	C₂₂H₂₆O₇	Nettlol*	Lignans
17	4.01	-0.9	[M+HCOO]^-	225.112 3	107, 93	C₁₁H₁₆O₂	1-Methoxy-4,4a,5,6,7,8-hexahydro- 2(3H)-naphthalenone*	Others
18	4.24	-0.6	[M-H]^-	137.023 8	93	C₇H₆O₃	Salicylic acid*	Phenolic acids
19	4.43	-0.2	[M+H]⁺	137.059 5	121	C₈H₈O₂	3′-Hydroxyacetophenone*	Terpenoids
20	4.44	-0.8	[M-H]^-	301.034 6	271, 196, 197	C₁₅H₁₀O₇	Quercetin	Flavonoids
21	4.49	-0.3	[M+NH₄]⁺	166.086 0	131	C₉H₈O₂	Cinnamic acid*	Phenolic acids
22	4.73	-0.1	[M-H₂O+H]⁺	341.138 2	137	C₂₀H₂₂O₆	Pinoresinol	Lignans
23	4.95	-0.3	[M+NH₄]⁺	186.148 6	81	C₁₀H₁₆O₂	2-Pinene-9,10-diol*	Terpenoids
24	5.13	-0.8	[M-H]^-	285.039 6	287, 241, 165	C₁₅H₁₀O₆	Kaempferol	Flavonoids
25	5.19	-1.0	[M+HCOO]^-	215.127 8	153	C₁₀H₁₈O₂	Pinanediol*	Terpenoids
26	5.39	0.1	[M-H₂O+H]⁺	341.138 4	309, 177, 267	C₂₀H₂₂O₆	Matairesinol*	Lignans
27	5.53	-0.8	[M+HCOO]^-	239.164 4	91, 105, 119	C₁₃H₂₂O	Geranyl acetone*	Terpenoids
28	5.61	-0.6	[M-H]^-	165.127 9	121, 119	C₁₁H₁₈O	3,7-Dimethyl-2,6-nonadienal*	Terpenoids
29	6.03	-0.8	[M+HCOO]^-	287.222 0	169	C₁₅H₃₀O₂	Pentadecanoic acid*	Fatty acids
30	6.82	-1.0	[M+HCOO]^-	237.148 6	119, 125, 139	C₁₃H₂₀O	β-Ionone*	Terpenoids
31	9.56	-1.2	[M+Na]⁺	367.150 4	67	C₂₀H₂₄O₅	3,4-Divanillyltetrahydrofuran	Lignans
32	9.56	-1.8	[M-H₂O+H]⁺	419.313 8	261, 353, 335, 145, 131	C₂₆H₄₄O₅	Ethyl isoallocholate*	Sterols
33	9.72	-0.8	[M-H]^-	223.133 1	205	C₁₃H₂₀O₃	Blumenol A	Terpenoids
34	10.11	-0.5	[M-H]^-	295.227 4	277, 233, 259	C₁₈H₃₂O₃	(9Z,11E)-13-Hydroxy-9,11- octadecadienoic acid	Terpenoids
35	10.11	-0.6	[M-H]^-	277.216 7	233, 259, 155	C₁₈H₃₀O₂	α-Linolenic acid*	Fatty acids
36	10.25	-0.5	[M-H]^-	277.144 1	171	C₁₆H₂₂O₄	Diocanol*	Terpenoids
37	11.17	-0.7	[M-H]^-	255.232 3	183	C₁₆H₃₂O₂	Palmitic acid	Fatty acids
38	11.26	-0.8	[M-H]^-	455.352 2	277, 149	C₃₀H₄₈O₃	Ursolic acid*	Terpenoids
39	11.76	-0.5	[M+HCOO]^-	313.274 3	149, 163	C₁₈H₃₆O	Hexahydrofarnesyl acetone*	Terpenoids
40	12.48	0.4	[M-H₂O+H]⁺	321.315 6	321	C₂₂H₄₂O₂	Erucic acid*	Fatty acids
41	12.72	-0.7	[M+HCOO]^-	341.305 4	239, 295, 281	C₂₀H₄₀O	Phytol	Terpenoids
42	13.13	-0.6	[M+HCOO]^-	621.436 6	117, 100	C₃₅H₆₀O₆	Daucosterol	Sterols
43	13.15	-0.1	[M-H₂O+H]⁺	397.382 8	163	C₂₉H₅₀O	β-Sitosterol	Sterols
44	13.84	-0.3	[M+NH₄]⁺	450.430 3	119, 374	C₂₉H₅₂O₂	(3β,24R)-Stigmastane-3,6-diol*	Sterols

No.

Retention time/min

MS error
/mDa

Adducts

MS¹

MS²

Formula

Component

Classification

3.03

-0.6

[M-H]^-

137.023 8

C₇H₆O₃

4-Hydroxybenzoic acid

Phenolic acids

3.12

-0.4

[M-H]^-

593.150 8

353, 473, 383

C₂₇H₃₀O₁₅

Kaempferol-3-O-rutinoside

Flavonoids

3.4

-0.6

[M-H]^-

121.028 9

C₇H₆O₂

Benzoic acid

Phenolic acids

3.42

0.1

[M-H]^-

609.146 2

300

C₂₇H₃₀O₁₆

Rutin

Flavonoids

3.43

-0.3

[M+H]⁺

149.095 8

77, 121

C₁₀H₁₂O

trans-Anethole*

Terpenoids

3.52

-0.6

[M-H]^-

163.039 4

119

C₉H₈O₃

4-Hydroxycinnamic acid

Phenolic acids

3.52

-0.6

[M-H]^-

119.049 6

103, 91, 77

C₈H₈O

2,3-Dihydrobenzofuran*

Others

3.61

0.6

[M+Na]⁺

399.142 0

133

C₂₀H₂₄O₇

Neoolivil*

Lignans

3.64

-0.3

[M+NH₄]⁺

146.096 2

128, 127, 51

C₁₀H₈

Naphthalene*

Others

3.65

-0.7

[M-H]^-

150.055 4

119, 101

C₈H₉NO₂

4-Methoxyphenyl oxime*

Others

3.67

-0.8

[M-H]^-

193.049 8

108

C₁₀H₁₀O₄

Ferulic acid*

Phenolic acids

3.68

-0.8

[M-H]^-

191.034 2

176, 148, 108

C₁₀H₈O₄

Scopoletin

Benzopyranoids

3.68

[M+H]⁺

165.054 6

149, 94

C₉H₈O₃

p-Coumaric acid*

Phenolic acids

3.83

-0.7

[M+HCOO]^-

195.101 9

135

C₁₀H₁₄O

Carvone*

Terpenoids

3.83

-0.2

[M+H]⁺

223.132 7

135, 161, 147

C₁₃H₁₈O₃

Dehydrovomifoliol*

Terpenoids

3.96

-0.4

[M-H]^-

401.160 0

385, 369

C₂₂H₂₆O₇

Nettlol*

Lignans

4.01

-0.9

[M+HCOO]^-

225.112 3

107, 93

C₁₁H₁₆O₂

1-Methoxy-4,4a,5,6,7,8-hexahydro-
2(3H)-naphthalenone*

Others

4.24

-0.6

[M-H]^-

137.023 8

C₇H₆O₃

Salicylic acid*

Phenolic acids

4.43

-0.2

[M+H]⁺

137.059 5

121

C₈H₈O₂

3′-Hydroxyacetophenone*

Terpenoids

4.44

-0.8

[M-H]^-

301.034 6

271, 196, 197

C₁₅H₁₀O₇

Quercetin

Flavonoids

4.49

-0.3

[M+NH₄]⁺

166.086 0

131

C₉H₈O₂

Cinnamic acid*

Phenolic acids

4.73

-0.1

[M-H₂O+H]⁺

341.138 2

137

C₂₀H₂₂O₆

Pinoresinol

Lignans

4.95

-0.3

[M+NH₄]⁺

186.148 6

C₁₀H₁₆O₂

2-Pinene-9,10-diol*

Terpenoids

5.13

-0.8

[M-H]^-

285.039 6

287, 241, 165

C₁₅H₁₀O₆

Kaempferol

Flavonoids

5.19

-1.0

[M+HCOO]^-

215.127 8

153

C₁₀H₁₈O₂

Pinanediol*

Terpenoids

5.39

0.1

[M-H₂O+H]⁺

341.138 4

309, 177, 267

C₂₀H₂₂O₆

Matairesinol*

Lignans

5.53

-0.8

[M+HCOO]^-

239.164 4

91, 105, 119

C₁₃H₂₂O

Geranyl acetone*

Terpenoids

5.61

-0.6

[M-H]^-

165.127 9

121, 119

C₁₁H₁₈O

3,7-Dimethyl-2,6-nonadienal*

Terpenoids

6.03

-0.8

[M+HCOO]^-

287.222 0

169

C₁₅H₃₀O₂

Pentadecanoic acid*

Fatty acids

6.82

-1.0

[M+HCOO]^-

237.148 6

119, 125, 139

C₁₃H₂₀O

β-Ionone*

Terpenoids

9.56

-1.2

[M+Na]⁺

367.150 4

C₂₀H₂₄O₅

3,4-Divanillyltetrahydrofuran

Lignans

9.56

-1.8

[M-H₂O+H]⁺

419.313 8

261, 353, 335,
145, 131

C₂₆H₄₄O₅

Ethyl isoallocholate*

Sterols

9.72

-0.8

[M-H]^-

223.133 1

205

C₁₃H₂₀O₃

Blumenol A

Terpenoids

10.11

-0.5

[M-H]^-

295.227 4

277, 233, 259

C₁₈H₃₂O₃

(9Z,11E)-13-Hydroxy-9,11-
octadecadienoic acid

Terpenoids

10.11

-0.6

[M-H]^-

277.216 7

233, 259, 155

C₁₈H₃₀O₂

α-Linolenic acid*

Fatty acids

10.25

-0.5

[M-H]^-

277.144 1

171

C₁₆H₂₂O₄

Diocanol*

Terpenoids

11.17

-0.7

[M-H]^-

255.232 3

183

C₁₆H₃₂O₂

Palmitic acid

Fatty acids

11.26

-0.8

[M-H]^-

455.352 2

277, 149

C₃₀H₄₈O₃

Ursolic acid*

Terpenoids

11.76

-0.5

[M+HCOO]^-

313.274 3

149, 163

C₁₈H₃₆O

Hexahydrofarnesyl acetone*

Terpenoids

12.48

0.4

[M-H₂O+H]⁺

321.315 6

321

C₂₂H₄₂O₂

Erucic acid*

Fatty acids

12.72

-0.7

[M+HCOO]^-

341.305 4

239, 295, 281

C₂₀H₄₀O

Phytol

Terpenoids

13.13

-0.6

[M+HCOO]^-

621.436 6

117, 100

C₃₅H₆₀O₆

Daucosterol

Sterols

13.15

-0.1

[M-H₂O+H]⁺

397.382 8

163

C₂₉H₅₀O

β-Sitosterol

Sterols

13.84

-0.3

[M+NH₄]⁺

450.430 3

119, 374

C₂₉H₅₂O₂

(3β,24R)-Stigmastane-3,6-diol*

Sterols

Group	Ear weight index/mg·g^-1	Skin reaction score
Control	1.59 ± 0.28	0.38 ± 0.48
Cinnamic acid	1.93 ± 0.16^*	1.25 ± 0.43^**
Salicylic acid	1.90 ± 0.14^*	0.75 ± 0.66
Anethole	1.91 ± 0.12^*	0.63 ± 0.70
Carvone	1.82 ± 0.21	1.00 ± 0.71
Benzocaine	1.95 ± 0.15^*	1.50 ± 1.12^*

Group

Ear weight index/mg·g^-1

Skin reaction score

Control

1.59 ± 0.28

0.38 ± 0.48

Cinnamic acid

1.93 ± 0.16^*

1.25 ± 0.43^**

Salicylic acid

1.90 ± 0.14^*

0.75 ± 0.66

Anethole

1.91 ± 0.12^*

0.63 ± 0.70

Carvone

1.82 ± 0.21

1.00 ± 0.71

Benzocaine

1.95 ± 0.15^*

1.50 ± 1.12^*

Group	Histamine /μg·mL^-1		NO /μmol·L^-1
Control	1.27 ± 0.12	16.15 ± 0.45		11.29 ± 2.83	11.84 ± 0.93
Cinnamic acid	2.88 ± 0.14^***	26.67 ± 0.46^***	16.34 ± 2.16^*	15.19 ± 0.37^**
Salicylic acid	2.27 ± 0.23^***	19.67 ± 0.95^***	18.39 ± 1.95^*	15.53 ± 0.92^**
Anethole	1.63 ± 0.07^**	19.36 ± 3.42^*	15.60 ± 3.07	14.65 ± 1.77
Carvone	1.62 ± 0.11^**	17.67 ± 1.33^*	13.81 ± 4.54	12.48 ± 0.33
Benzocaine	2.09 ± 0.16^**	19.06 ± 1.74^**	34.43 ± 5.32^**	16.60 ± 0.37^**

Group

Histamine /μg·mL^-1

NO /μmol·L^-1

Skin

Blood

Skin

Blood

Control

1.27 ± 0.12

16.15 ± 0.45

11.29 ± 2.83

11.84 ± 0.93

Cinnamic acid

2.88 ± 0.14^***

26.67 ± 0.46^***

16.34 ± 2.16^*

15.19 ± 0.37^**

Salicylic acid

2.27 ± 0.23^***

19.67 ± 0.95^***

18.39 ± 1.95^*

15.53 ± 0.92^**

Anethole

1.63 ± 0.07^**

19.36 ± 3.42^*

15.60 ± 3.07

14.65 ± 1.77

Carvone

1.62 ± 0.11^**

17.67 ± 1.33^*

13.81 ± 4.54

12.48 ± 0.33

Benzocaine

2.09 ± 0.16^**

19.06 ± 1.74^**

34.43 ± 5.32^**

16.60 ± 0.37^**