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Article(id=1193632558727529033, tenantId=1146029695717560320, journalId=1189982191388893191, issueId=1193558470239678932, articleNumber=null, orderNo=null, doi=10.16438/j.0513-4870.2024-0666, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=research-article, receivedDate=1720972800000, receivedDateStr=2024-07-15, revisedDate=1725120000000, revisedDateStr=2024-09-01, acceptedDate=null, acceptedDateStr=null, onlineDate=1762513778620, onlineDateStr=2025-11-07, pubDate=1736611200000, pubDateStr=2025-01-12, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1762513778620, onlineIssueDateStr=2025-11-07, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1762513778620, creator=13701087609, updateTime=1762513778620, updator=13701087609, issue=Issue{id=1193558470239678932, tenantId=1146029695717560320, journalId=1189982191388893191, year='2025', volume='60', issue='1', pageStart='1', pageEnd='244', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1762496114549, creator=13701087609, updateTime=1764224942173, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1200809698921402865, tenantId=1146029695717560320, journalId=1189982191388893191, issueId=1193558470239678932, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1200809698921402866, tenantId=1146029695717560320, journalId=1189982191388893191, issueId=1193558470239678932, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=218, endPage=224, ext={EN=ArticleExt(id=1193632559042101834, articleId=1193632558727529033, tenantId=1146029695717560320, journalId=1189982191388893191, language=EN, title=The application strategies of non-uniform sampling in the structure elucidation of small molecule compounds—an instantiation using fuziline, columnId=1190335348761793317, journalTitle=Acta Pharmaceutica Sinica, columnName=Original Articles, runingTitle=null, highlight=null, articleAbstract=

Two-dimensional nuclear magnetic resonance (2D NMR) is a widely used technique for structural analysis of small molecular compounds. It can obtain information about the hydrogen-hydrogen correlation, hydrogen-carbon single bond correlation, hydrogen-carbon remote correlation, and hydrogen-hydrogen spatial arrangement of compounds. Thus, 2D NMR has an irreplaceable role in the structure elucidation of small molecular products. However, the sample amount of trace components in phytochemical research is very low, and the traditional sampling method (uniform sampling) has problems of poor spectral quality and too long measure time. Increasing the number of scans results in several hours of the acquisition time for a single two-dimensional spectrum, which in turn causes strain on the NMR machine. The non-uniform sampling (NUS) technique can shorten the acquisition time to a large extent and not affect the quality of 2D NMR data, which greatly improves the efficiency of 2D NMR acquisition. In this paper, fuziline, a small molecular compound in the lateral roots of Aconitum carmichaelii was selected as the research object. Its 1H-13C HSQC, 1H-1H COSY, HMBC, and NOESY spectra were acquired by US and NUS methods, respectively. By comparing the integral values of NMR signals of three chemical groups in fuziline, it is confirmed that the NUS technique has the advantages of improving the quality of 2D NMR spectra and shortening the acquisition time in structure elucidation of small molecule compounds. In HMBC spectrum, it was further confirmed that NUS technology can improve the quality of the 2D spectra and the signal resolution. This indicates that NUS technology can improve the efficiency and reliability of the structure elucidation of small molecule compounds.

, correspAuthors=Chun-wang MENG, Liang XIONG, authorNote=null, correspAuthorsNote=null, copyrightStatement=Copyright ©2025 Acta Pharmaceutica Sinica. All rights reserved., copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, authorCompany=null, fund=null, authors=null, authorsList=Li-li ZHANG, Ke ZHANG, Jie LIU, Chun-wang MENG, Rui FENG, Liang XIONG), CN=ArticleExt(id=1193632699341570662, articleId=1193632558727529033, tenantId=1146029695717560320, journalId=1189982191388893191, language=CN, title=非均匀采样在小分子化合物结构鉴定中的应用策略—以附子灵为例, columnId=1190335348896011050, journalTitle=药学学报, columnName=研究论文, runingTitle=null, highlight=null, articleAbstract=

二维核磁共振(2D NMR) 是一种广泛应用于小分子化合物结构解析的技术, 可获得化合物的氢-氢相关、氢-碳单键相关、氢-碳远程相关及氢-氢空间排布等信息, 在小分子化合物结构鉴定中具有不可替代的作用。然而植物化学研究中微量成分的样品量极低, 采用传统采样方法(即均匀采样法) 存在谱图质量较差和耗时过长的问题。通过增大扫描次数会导致单个二维谱的采集时间长达数小时, 这又引起核磁共振仪机时紧张的问题。非均匀采样(non-uniform sampling, NUS) 技术在保证2D NMR谱图质量的同时, 还可较大程度缩短数据采集时间, 这大大提高了二维谱图采集的效率。本文选择附子药材中小分子化合物——附子灵为研究对象, 以均匀采样(uniform sampling, US) 和NUS方法分别采集其1H-13C HSQC、1H-1H COSY、HMBC和NOESY谱, 对比两种采样方法的附子灵中三类基团核磁信号的积分值, 证实了NUS技术在小分子化合物结构鉴定中具有提高谱图质量和缩短采集时间的优势; 并在HMBC谱中, 进一步证实了NUS技术能提高二维谱图质量和信号分辨率, 表明NUS技术可提高小分子化合物结构鉴定的效率和可靠性。

, correspAuthors=蒙春旺, 熊亮, authorNote=null, correspAuthorsNote=
*蒙春旺, Tel: 86-28-61800231, E-mail:
熊亮, Tel: 86-28-61800180, E-mail:
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2. School of Medical Technology, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1194708032119607434, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, authorId=1194708031893115014, language=CN, stringName=熊亮, firstName=亮, middleName=null, lastName=熊, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, *, address=1.成都中医药大学药学院, 西南特色中药资源国家重点实验室, 四川 成都 611137
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In the structure of fuziline (black structure), the selected 21-CH<sub>3</sub>, 20-CH<sub>2</sub>, and 15-CH signals are circled in the red , figureFileSmall=9ltzdsMUkntN+J5ypdeVaA==, figureFileBig=72ANnYEPPW4+vgqVEhJg0w==, tableContent=null), ArticleFig(id=1194708033457590426, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, language=EN, label=null, caption=null, figureFileSmall=it1UenOKgXAf08++KKChyg==, figureFileBig=MhSqQlvTr6+5Nrad76Bjtg==, tableContent=null), ArticleFig(id=1194708033545670811, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, language=CN, label=Figure 2, caption= The influence of different sampling points (TDF1) on 2D signal resolution of P1 and P2 in HMBC spectrum. A1-A2 for US, TDF1 = 256; B1-B2 for NUS, TDF1 = 128; C1-C2 for NUS, TDF1 = 256; D1-D2 for NUS, TDF1 = 512; E1-E2 for NUS, TDF1 = 1 024; A1-E1: Localized HMBC spectra of the correlation signals of OH-8 to C-7 (P1) and OH-8 to C-9 (P2) in fuziline; A2-E2: Stereo oblique view of the correlation signals of OH-8 to C-7 (P1) and OH-8 to C-9 (P2) in the HMBC spectrum of fuziline from F1 dimension; <i>R</i><sub>2D</sub>: 2D signal resolution of P1 and P2 in HMBC spectrum , figureFileSmall=it1UenOKgXAf08++KKChyg==, figureFileBig=MhSqQlvTr6+5Nrad76Bjtg==, tableContent=null), ArticleFig(id=1194708033667305628, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
Test spectrum Sampling method 21-CH3 20-CH2 (a) 20-CH2 (b) 15-CH Test time
Integral value S/N Integral value S/N Integral value S/N Integral value S/N
1H-13C HSQC US 1.000 0 186 1.000 0 8 1.000 0 6 1.000 0 236 2 h38′35′′
10% NUS 0.957 0 241 0.026 8 52 0.717 2 16 0.895 7 351 16′42′′
25% NUS 0.919 8 232 0.858 5 31 0.806 0 36 1.029 6 415 40′8′′
50% NUS 0.924 6 204 0.933 3 9 0.922 1 7 0.970 1 309 1 h19′37′′
75% NUS 0.982 0 276 0.984 6 11 0.968 0 8 1.016 8 361 1 h59′6′′
HMBC US 1.000 0 441 1.000 0 52 1.000 0 59 1.000 0 96 2 h41′36′′
10% NUS 1.097 5 396 0.835 7 62 0.788 0 51 1.057 7 118 17′1′′
25% NUS 1.086 0 570 1.196 0 73 1.192 0 78 1.283 1 170 40′54′′
50% NUS 1.103 8 575 1.271 8 74 1.294 7 84 1.235 7 165 1 h21′8′′
75% NUS 1.086 9 602 1.205 3 81 1.276 8 100 1.252 0 168 2 h1′21′′
1H-1H COSY US 1.000 0 1 809 1.000 0 1 294 1.000 0 1 236 1.000 0 1 369 1 h14′31′′
10% NUS 0.477 0 1 512 0.454 8 847 0.689 9 949 0.386 3 382 8′8′′
25% NUS 1.057 0 1 547 0.969 9 802 1.010 4 938 0.907 1 952 19′5′′
50% NUS 1.072 4 1 839 1.003 0 1 174 1.017 0 1 283 1.013 0 1 297 37′33′′
75% NUS 1.072 9 1 672 1.016 0 1 057 1.020 2 1 117 0.981 9 1 113 56′1′′
NOESY US 1.000 0 4 279 - - - - - - 1 h42′51′′
10% NUS 1.002 7 9 288 - - - - - - 11′9′′
25% NUS 0.988 0 10 934 - - - - - - 26′18′′
50% NUS 0.991 7 5 649 - - - - - - 51′49′′
75% NUS 0.995 5 6 768 - - - - - - 1 h17′19′′
), ArticleFig(id=1194708033805717661, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, language=CN, label=Table 1, caption=

Comparison of uniform sampling (US) method and non-uniform sampling (NUS) method for 2D NMR. The absolute integral value of the US method is set to the integral value of 1.000 0, and the integral value of the NUS is the ratio of the absolute integral value relative to the US method. "-" indicates that the signal cannot be measured

, figureFileSmall=null, figureFileBig=null, tableContent=
Test spectrum Sampling method 21-CH3 20-CH2 (a) 20-CH2 (b) 15-CH Test time
Integral value S/N Integral value S/N Integral value S/N Integral value S/N
1H-13C HSQC US 1.000 0 186 1.000 0 8 1.000 0 6 1.000 0 236 2 h38′35′′
10% NUS 0.957 0 241 0.026 8 52 0.717 2 16 0.895 7 351 16′42′′
25% NUS 0.919 8 232 0.858 5 31 0.806 0 36 1.029 6 415 40′8′′
50% NUS 0.924 6 204 0.933 3 9 0.922 1 7 0.970 1 309 1 h19′37′′
75% NUS 0.982 0 276 0.984 6 11 0.968 0 8 1.016 8 361 1 h59′6′′
HMBC US 1.000 0 441 1.000 0 52 1.000 0 59 1.000 0 96 2 h41′36′′
10% NUS 1.097 5 396 0.835 7 62 0.788 0 51 1.057 7 118 17′1′′
25% NUS 1.086 0 570 1.196 0 73 1.192 0 78 1.283 1 170 40′54′′
50% NUS 1.103 8 575 1.271 8 74 1.294 7 84 1.235 7 165 1 h21′8′′
75% NUS 1.086 9 602 1.205 3 81 1.276 8 100 1.252 0 168 2 h1′21′′
1H-1H COSY US 1.000 0 1 809 1.000 0 1 294 1.000 0 1 236 1.000 0 1 369 1 h14′31′′
10% NUS 0.477 0 1 512 0.454 8 847 0.689 9 949 0.386 3 382 8′8′′
25% NUS 1.057 0 1 547 0.969 9 802 1.010 4 938 0.907 1 952 19′5′′
50% NUS 1.072 4 1 839 1.003 0 1 174 1.017 0 1 283 1.013 0 1 297 37′33′′
75% NUS 1.072 9 1 672 1.016 0 1 057 1.020 2 1 117 0.981 9 1 113 56′1′′
NOESY US 1.000 0 4 279 - - - - - - 1 h42′51′′
10% NUS 1.002 7 9 288 - - - - - - 11′9′′
25% NUS 0.988 0 10 934 - - - - - - 26′18′′
50% NUS 0.991 7 5 649 - - - - - - 51′49′′
75% NUS 0.995 5 6 768 - - - - - - 1 h17′19′′
), ArticleFig(id=1194708033986072734, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
Test
spectrum		 Sampling method Key parameter 21-CH3 20-CH2 (a) 20-CH2 (b) 15-CH Test time
Integral value S/N Integral value S/N Integral value S/N Integral value S/N
1H-13C HSQC US TDF1 = 256, NS = 16 1.000 0 201 1.000 0 7 1.000 0 5 1.000 0 286 2h38′35′′
25% NUS-1 TDF1 = 256, NS = 16 0.814 7 253 0.750 6 11 0.855 9 7 0.901 3 315 40′8′′
25% NUS-2 TDF1 = 256, NS = 32 1.769 6 429 1.738 4 26 1.650 6 29 1.833 0 660 1h19′37′′
25% NUS-3 TDF1 = 512, NS = 16 0.919 4 423 0.917 1 25 0.794 1 13 0.970 1 580 1h19′41′′
25% NUS-4 TDF1 = 512, NS = 32 1.796 6 582 1.792 8 28 1.541 6 16 1.878 7 873 2h38′43′′
HMBC US TDF1 = 256, NS = 16 1.000 0 607 1.000 0 83 1.000 0 86 1.000 0 170 2h41′36′′
25% NUS-1 TDF1 = 256, NS = 16 0.974 4 570 0.967 1 79 0.940 3 83 0.992 4 157 40′54′′
25% NUS-2 TDF1 = 256, NS = 32 2.021 7 1 081 1.946 3 155 1.955 9 158 2.065 2 278 1h21′8′′
25% NUS-3 TDF1 = 512, NS = 16 0.913 0 797 0.793 0 92 0.854 0 106 1.044 2 232 1h21′16′′
25% NUS-4 TDF1 = 512, NS = 32 2.050 5 1 071 1.760 0 135 1.897 4 147 2.348 6 346 3h2′1′′
1H-1H COSY US TDF1 = 256, NS = 8 1.000 0 1 446 1.000 0 997 1.000 0 1 109 1.000 0 1 401 1h14′31′′
25% NUS-1 TDF1 = 256, NS = 8 0.948 5 1 646 0.864 9 1 063 0.954 3 992 0.841 5 1 019 19′5′′
25% NUS-2 TDF1 = 256, NS = 16 1.929 4 2 527 1.762 0 1 496 1.919 7 1 588 1.767 3 1 660 37′33′′
25% NUS-3 TDF1 = 512, NS = 8 0.594 2 1 014 0.767 3 982 0.815 9 1 035 1.457 3 3 433 37′51′′
25% NUS-4 TDF1 = 512, NS = 16 1.187 0 1 286 1.529 7 1 305 1.661 1 1 284 2.914 0 4 380 1h15′4′′
), ArticleFig(id=1194708034116096159, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, language=CN, label=Table 2, caption=

Comparison the different NUS strategies for 2D NMR. The absolute integral value of the US method is set to the integral value of 1.000 0, and the integral value of the NUS is the ratio of the absolute integral value relative to the US method

, figureFileSmall=null, figureFileBig=null, tableContent=
Test
spectrum		 Sampling method Key parameter 21-CH3 20-CH2 (a) 20-CH2 (b) 15-CH Test time
Integral value S/N Integral value S/N Integral value S/N Integral value S/N
1H-13C HSQC US TDF1 = 256, NS = 16 1.000 0 201 1.000 0 7 1.000 0 5 1.000 0 286 2h38′35′′
25% NUS-1 TDF1 = 256, NS = 16 0.814 7 253 0.750 6 11 0.855 9 7 0.901 3 315 40′8′′
25% NUS-2 TDF1 = 256, NS = 32 1.769 6 429 1.738 4 26 1.650 6 29 1.833 0 660 1h19′37′′
25% NUS-3 TDF1 = 512, NS = 16 0.919 4 423 0.917 1 25 0.794 1 13 0.970 1 580 1h19′41′′
25% NUS-4 TDF1 = 512, NS = 32 1.796 6 582 1.792 8 28 1.541 6 16 1.878 7 873 2h38′43′′
HMBC US TDF1 = 256, NS = 16 1.000 0 607 1.000 0 83 1.000 0 86 1.000 0 170 2h41′36′′
25% NUS-1 TDF1 = 256, NS = 16 0.974 4 570 0.967 1 79 0.940 3 83 0.992 4 157 40′54′′
25% NUS-2 TDF1 = 256, NS = 32 2.021 7 1 081 1.946 3 155 1.955 9 158 2.065 2 278 1h21′8′′
25% NUS-3 TDF1 = 512, NS = 16 0.913 0 797 0.793 0 92 0.854 0 106 1.044 2 232 1h21′16′′
25% NUS-4 TDF1 = 512, NS = 32 2.050 5 1 071 1.760 0 135 1.897 4 147 2.348 6 346 3h2′1′′
1H-1H COSY US TDF1 = 256, NS = 8 1.000 0 1 446 1.000 0 997 1.000 0 1 109 1.000 0 1 401 1h14′31′′
25% NUS-1 TDF1 = 256, NS = 8 0.948 5 1 646 0.864 9 1 063 0.954 3 992 0.841 5 1 019 19′5′′
25% NUS-2 TDF1 = 256, NS = 16 1.929 4 2 527 1.762 0 1 496 1.919 7 1 588 1.767 3 1 660 37′33′′
25% NUS-3 TDF1 = 512, NS = 8 0.594 2 1 014 0.767 3 982 0.815 9 1 035 1.457 3 3 433 37′51′′
25% NUS-4 TDF1 = 512, NS = 16 1.187 0 1 286 1.529 7 1 305 1.661 1 1 284 2.914 0 4 380 1h15′4′′
), ArticleFig(id=1194708034225148064, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
Sample concentration Test
spectrum		 Sampling method Key parameter 21-CH3 20-CH2 (a) 20-CH2 (b) 15-CH Test time
Integral value S/N Integral value S/N Integral value S/N Integral value S/N
1.84 mmol·L-1 HMBC US TDF1 = 256, NS = 16 1.000 0 63 1.000 0 6 1.000 0 6 1.000 0 11 2 h27′54′′
25% NUS-5 TDF1 = 256, NS = 32 2.073 2 88 1.664 4 7 1.811 6 12 1.469 2 18 1 h14′15′′
25% NUS-6 TDF1 = 256, NS = 64 3.697 4 112 3.455 1 13 2.889 8 11 2.608 7 25 2 h27′52′′
0.92 mmol·L-1 HMBC US TDF1 = 256, NS = 16 1.000 0 53 1.000 0 3 1.000 0 4 1.000 0 6 2 h27′54′′
25% NUS-5 TDF1 = 256, NS = 32 2.192 3 76 2.350 9 9 2.173 5 7 1.696 6 13 1 h14′15′′
25% NUS-6 TDF1 = 256, NS = 64 4.031 1 114 4.570 5 16 4.659 7 16 2.867 5 20 2 h27′52′′
0.46 mmol·L-1 HMBC US TDF1 = 256, NS = 16 1.000 0 23 1.000 0 2 1.000 0 2 1.000 0 2 2 h27′54′′
25% NUS-5 TDF1 = 256, NS = 32 2.245 5 39 2.302 6 3 2.022 9 6 1.032 7 2 1 h14′15′′
25% NUS-6 TDF1 = 256, NS = 64 3.612 5 56 4.299 5 4 3.683 7 5 2.379 3 9 2 h27′52′′
), ArticleFig(id=1194708034296451233, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, language=CN, label=Table 3, caption=

Comparative study of US and 25%NUS of different concentrations of fuziline. The absolute integral value of the US method is set to the integral value of 1.000 0, and the integral value of the NUS is the ratio of the absolute integral value relative to the US method

, figureFileSmall=null, figureFileBig=null, tableContent=
Sample concentration Test
spectrum		 Sampling method Key parameter 21-CH3 20-CH2 (a) 20-CH2 (b) 15-CH Test time
Integral value S/N Integral value S/N Integral value S/N Integral value S/N
1.84 mmol·L-1 HMBC US TDF1 = 256, NS = 16 1.000 0 63 1.000 0 6 1.000 0 6 1.000 0 11 2 h27′54′′
25% NUS-5 TDF1 = 256, NS = 32 2.073 2 88 1.664 4 7 1.811 6 12 1.469 2 18 1 h14′15′′
25% NUS-6 TDF1 = 256, NS = 64 3.697 4 112 3.455 1 13 2.889 8 11 2.608 7 25 2 h27′52′′
0.92 mmol·L-1 HMBC US TDF1 = 256, NS = 16 1.000 0 53 1.000 0 3 1.000 0 4 1.000 0 6 2 h27′54′′
25% NUS-5 TDF1 = 256, NS = 32 2.192 3 76 2.350 9 9 2.173 5 7 1.696 6 13 1 h14′15′′
25% NUS-6 TDF1 = 256, NS = 64 4.031 1 114 4.570 5 16 4.659 7 16 2.867 5 20 2 h27′52′′
0.46 mmol·L-1 HMBC US TDF1 = 256, NS = 16 1.000 0 23 1.000 0 2 1.000 0 2 1.000 0 2 2 h27′54′′
25% NUS-5 TDF1 = 256, NS = 32 2.245 5 39 2.302 6 3 2.022 9 6 1.032 7 2 1 h14′15′′
25% NUS-6 TDF1 = 256, NS = 64 3.612 5 56 4.299 5 4 3.683 7 5 2.379 3 9 2 h27′52′′
), ArticleFig(id=1194708034371948706, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
Sampling method Key parameter R2D
US TDF1 = 256, NS = 16 1.57
25% NUS TDF1 = 128, NS = 16 0.71
TDF1 = 256, NS = 16 1.52
TDF1 = 512, NS = 16 5.78
TDF1 = 1 024, NS = 16 6.17
), ArticleFig(id=1194708034434863267, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193632558727529033, language=CN, label=Table 4, caption=

Different number of sampling points (TDF1) effect on 2D signal resolution of P1 and P2 in HMBC spectrum

, figureFileSmall=null, figureFileBig=null, tableContent=
Sampling method Key parameter R2D
US TDF1 = 256, NS = 16 1.57
25% NUS TDF1 = 128, NS = 16 0.71
TDF1 = 256, NS = 16 1.52
TDF1 = 512, NS = 16 5.78
TDF1 = 1 024, NS = 16 6.17
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非均匀采样在小分子化合物结构鉴定中的应用策略—以附子灵为例
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张莉莉 1 , 张可 1 , 刘杰 1 , 蒙春旺 1, * , 冯芮 1 , 熊亮 1, 2, *
药学学报 | 研究论文 2025,60(1): 218-224
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药学学报 | 研究论文 2025, 60(1): 218-224
非均匀采样在小分子化合物结构鉴定中的应用策略—以附子灵为例
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张莉莉1, 张可1, 刘杰1, 蒙春旺1, * , 冯芮1, 熊亮1, 2, *
作者信息
  • 1.成都中医药大学药学院, 西南特色中药资源国家重点实验室, 四川 成都 611137
  • 2.成都中医药大学医学技术学院, 四川 成都 611137

通讯作者:

*蒙春旺, Tel: 86-28-61800231, E-mail:
熊亮, Tel: 86-28-61800180, E-mail:
The application strategies of non-uniform sampling in the structure elucidation of small molecule compounds—an instantiation using fuziline
Li-li ZHANG1, Ke ZHANG1, Jie LIU1, Chun-wang MENG1, * , Rui FENG1, Liang XIONG1, 2, *
Affiliations
  • 1. State Key Laboratory of Southwestern Chinese Medicine Resources, School of Pharmacy, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China
  • 2. School of Medical Technology, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China
出版时间: 2025-01-12 doi: 10.16438/j.0513-4870.2024-0666
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摘要
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二维核磁共振(2D NMR) 是一种广泛应用于小分子化合物结构解析的技术, 可获得化合物的氢-氢相关、氢-碳单键相关、氢-碳远程相关及氢-氢空间排布等信息, 在小分子化合物结构鉴定中具有不可替代的作用。然而植物化学研究中微量成分的样品量极低, 采用传统采样方法(即均匀采样法) 存在谱图质量较差和耗时过长的问题。通过增大扫描次数会导致单个二维谱的采集时间长达数小时, 这又引起核磁共振仪机时紧张的问题。非均匀采样(non-uniform sampling, NUS) 技术在保证2D NMR谱图质量的同时, 还可较大程度缩短数据采集时间, 这大大提高了二维谱图采集的效率。本文选择附子药材中小分子化合物——附子灵为研究对象, 以均匀采样(uniform sampling, US) 和NUS方法分别采集其1H-13C HSQC、1H-1H COSY、HMBC和NOESY谱, 对比两种采样方法的附子灵中三类基团核磁信号的积分值, 证实了NUS技术在小分子化合物结构鉴定中具有提高谱图质量和缩短采集时间的优势; 并在HMBC谱中, 进一步证实了NUS技术能提高二维谱图质量和信号分辨率, 表明NUS技术可提高小分子化合物结构鉴定的效率和可靠性。

核磁共振  /  二维核磁共振谱图  /  非均匀采样  /  小分子化合物  /  附子灵

Two-dimensional nuclear magnetic resonance (2D NMR) is a widely used technique for structural analysis of small molecular compounds. It can obtain information about the hydrogen-hydrogen correlation, hydrogen-carbon single bond correlation, hydrogen-carbon remote correlation, and hydrogen-hydrogen spatial arrangement of compounds. Thus, 2D NMR has an irreplaceable role in the structure elucidation of small molecular products. However, the sample amount of trace components in phytochemical research is very low, and the traditional sampling method (uniform sampling) has problems of poor spectral quality and too long measure time. Increasing the number of scans results in several hours of the acquisition time for a single two-dimensional spectrum, which in turn causes strain on the NMR machine. The non-uniform sampling (NUS) technique can shorten the acquisition time to a large extent and not affect the quality of 2D NMR data, which greatly improves the efficiency of 2D NMR acquisition. In this paper, fuziline, a small molecular compound in the lateral roots of Aconitum carmichaelii was selected as the research object. Its 1H-13C HSQC, 1H-1H COSY, HMBC, and NOESY spectra were acquired by US and NUS methods, respectively. By comparing the integral values of NMR signals of three chemical groups in fuziline, it is confirmed that the NUS technique has the advantages of improving the quality of 2D NMR spectra and shortening the acquisition time in structure elucidation of small molecule compounds. In HMBC spectrum, it was further confirmed that NUS technology can improve the quality of the 2D spectra and the signal resolution. This indicates that NUS technology can improve the efficiency and reliability of the structure elucidation of small molecule compounds.

nuclear magnetic resonance  /  2D NMR spectra  /  non-uniform sampling  /  small molecular compound  /  fuziline
张莉莉, 张可, 刘杰, 蒙春旺, 冯芮, 熊亮. 非均匀采样在小分子化合物结构鉴定中的应用策略—以附子灵为例. 药学学报, 2025 , 60 (1) : 218 -224 . DOI: 10.16438/j.0513-4870.2024-0666
Li-li ZHANG, Ke ZHANG, Jie LIU, Chun-wang MENG, Rui FENG, Liang XIONG. The application strategies of non-uniform sampling in the structure elucidation of small molecule compounds—an instantiation using fuziline[J]. Acta Pharmaceutica Sinica, 2025 , 60 (1) : 218 -224 . DOI: 10.16438/j.0513-4870.2024-0666
正文
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核磁共振谱是有机化合物结构鉴定四大谱之一, 有人形象地称其为“化学家的第四只眼”[1], 自1945年核磁共振现象的发现到核磁共振波谱学的诞生之后得到不断发展, 核磁技术经历了一次又一次的更新。核磁方法从连续波技术到傅里叶变换法, 研究对象从氢核扩展到碳核、氟核、氮核及磷核等更多的杂核原子, 谱图技术从一维谱图到二维谱图和多维谱图。小分子化合物结构研究中应用最广泛的一维核磁共振谱图(1D NMR) 有1H NMR、13C NMR和DEPT, 二维核磁共振谱图(2D NMR) 有1H-13C HSQC、1H-1H COSY、HMBC和NOESY谱等, 尤其是2D NMR可获得氢-氢相关、氢-碳单键相关、氢-碳远程相关, 以及氢-氢空间排布等结构信息[2], 因而在小分子化合物平面结构和空间结构的鉴定中极为重要。然而, 随着对天然植物、动物、微生物中化学成分研究的不断深入, 越来越多研究者聚焦于其中的微量新成分或新骨架成分, 分离得到的化合物往往不足1 mg[3-5], 这导致单个2D NMR的数据采集时间高达数小时, 而且由于样品量较少导致谱图质量较差, 也增加了结构鉴定的难度, 因此在小分子化合物研究中微量成分的2D NMR数据的采集方法值得进一步探索。
非均匀采样(non-uniform sampling, NUS) 是一种用于2D NMR或多维NMR实验的采集方法, 其基本原理是通过随机的方式采集完整多维谱图数据的子集, 再通过多维分解[6]、压缩感知[7]或最大熵[8]等算法对采集的数据进行重建, 从而得到多维核磁共振谱图。值得注意的是多维核磁数据子集的大小与NUS的稀疏度密切相关, 而NUS稀疏度大小也影响着多维数据重建的质量, 因而NUS的稀疏度是应用NUS技术的关键。NUS技术通常用于蛋白质结构研究[9-11], 其主要目的是缩短采样时间, 尤其是在3D NMR以上的实验中可以节省高达10倍甚至更多的时间, 极大地提高了多维核磁共振谱图的采样效率[12, 13]。与传统采样方法(均匀采样法, US) 相比, NUS不仅可通过减少多维NMR谱的间接维采样点数, 再通过重建算法对数据进行重建, 从而能较大程度缩短二维谱图的采集时间[13-15], 还能通过增大累积次数或者采样点数以提高2D NMR的数据质量。为了探讨NUS技术在小分子化合物结构研究中的应用优势, 本文以附子药材中含量丰富的小分子化合物——附子灵为研究对象, 比较US和NUS两种采样方法的2D NMR数据的差异, 并分析两种NUS采样策略的特点和优势, 期望为小分子化合物的结构研究提供参考。
材料与方法
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仪器与材料  附子灵(由本实验室自制, 纯度 > 98%); DMSO-d6 (上海Adamas-beta公司, 纯度: 99.8%); Bruker Avance NEO 600 MHz型核磁共振仪(德国Bruker公司); Sartorius Secura 225D-1CN电子天平(德国Sartorius公司); DTC-10J型超声波清洗仪(湖北鼎泰高科有限公司); 5 mm标准核磁管(上海泰坦科技股份有限公司)。
附子灵供试品溶液的配制  精密称取附子灵4.17 mg, 加入1 mL氘代DMSO溶解, 摇匀, 配制成浓度为9.19 mmol·L-1的储备液, 分别吸取适量储备液用氘代DMSO配制成浓度为9.19、1.84、0.92、0.46 mmol·L-1的附子灵供试品溶液, 吸取0.5 mL至5 mm标准核磁管中, 即得。
核磁采样方法  均匀采样方法采样模式为US, 探头温度298 K。1H-13C HSQC谱: 脉冲序列为hsqcetgpsisp2.3; 扫描次数16; 空扫次数16; CNST2 145; 增益值101; 谱宽7 142.9 Hz (F2), 30 183.1 Hz (F1); 采样点数4 096 (F2), 256 (F1); 中心频率3 300.7 Hz (O1P), 13 581.2 Hz (O2P)。HMBC谱: 脉冲序列为hmbcgpndqf, 扫描次数16, 空扫次数16; 增益值101; 谱宽7 142.9 Hz (F2), 30 183.9 Hz (F1); 采样点数4 096 (F2), 256 (F1); 中心频率3 300.7 Hz (O1P), 13 581.2 Hz (O2P)。1H-1H COSY谱: 脉冲序列为cosygpmfqf, 扫描次数8, 空扫次数16; 增益值101; 谱宽7 142.9 Hz (F2), 7 202.2 Hz (F1); 采样点数2 048 (F2), 256 (F1); 中心频率3 300.7 Hz (O1P), 3 300.7 Hz (O2P)。NOESY谱: 脉冲序列为noesygpphpp, 扫描次数8, 空扫次数16; 增益值101; 谱宽7 142.9 Hz (F2), 7 201.6 Hz (F1); 采样点数2 048 (F2), 256 (F1); 中心频率3 300.7 Hz (O1P), 3 300.7 Hz (O2P)。
非均匀采样方法采样模式为NUS, NUS稀疏度分别设置为10%、25%、50%和75% (表 1), 探头温度298 K; 不同NUS采样策略的TDF1和NS参数见表 2, 1H-13C HSQC谱、1H-1H COSY谱、HMBC谱、NOESY谱的其他采样参数同“均匀采样方法”。
核磁数据处理方法所有数据均采用Topspin 4.1.4软件处理, F1维充零为1 024, F2维充零8 192, 窗函数: QSINE, 线展宽(LB): 1.0 Hz (F2)、0.3 Hz (F1)。谱图进行相位校正和基线校正后, 根据附子灵的结构(图 1), 选择甲基(21-CH3)、亚甲基(20-CH2)、次甲基(15-CH) 信号对应的NMR信号区域进行积分, 以空白区域作为对比进行信噪比的计算。
结果
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1 积分信号的选择
附子灵作为C19-醇胺型二萜类生物碱化合物, 结构复杂, 具有多种不同类型基团, 为判断不同采样方式对不同类型信号的影响, 选择最常见的甲基(21-CH3)、亚甲基(20-CH2)、次甲基(15-CH) 信号作为观测信号。在DMSO-d6溶剂中, 附子灵21-CH3信号的区域为δH 1.00~1.08, δC 12.77~14.12; 20-CH2信号的区域为δH 2.57~2.65 (H-20a), 2.25~2.34 (H-20b), δC 47.47~48.99; 15-CH信号的区域为δH 3.99~4.05; δC 83.45~85.07 (图 1); 选择无信号的空白区域(δH 8.73~9.11; δC 110.05~119.70) 作为基线区域, 进行信号积分和信噪比的计算。
2 NUS稀疏度的考察
NUS是一种多维核磁共振数据采集方法, 可以在不损失光谱完整性的情况下减少采集时间, 现已用于制药工业和代谢分析[15, 16], NUS NMR数据的重建质量会影响2D NMR的谱图质量, 而NUS的稀疏度则是影响NMR数据重建准确性的关键[17, 18]。本实验以附子灵为研究对象, 以附子灵中三类基团的积分值为评价指标, 对比US和NUS两种采样方法对常用的4种2D NMR谱图质量的影响, 其中NUS方法的稀疏度分别选择10%、25%、50%、75%。
测试结果如表 1所示, 在附子灵的1H-13C HSQC中, 与US相比, NUS采样谱图中21-CH3、20-CH2和15-CH信号的积分值与S/N值随着稀疏度的增大而变大, 当稀疏度为75%时各信号的积分值与US采样的积分值最为接近。在附子灵的HMBC谱中, 与US相比, 21-CH3和15-CH在不同稀疏度的NUS采样模式下, 各信号的积分值与S/N值均大于US采样, 而20-CH2的两个质子信号仅在稀疏度为10%时积分值都小于US采样。在附子灵的1H-1H COSY谱中, 与US相比, 在稀疏度为10%时, NUS采样模式下21-CH3、20-CH2和15-CH信号的积分值显著低于US采样, 仅相当于US采样的38.6%~67.0%; 而当NUS的稀疏度不低于25%时, 各信号在NUS采样模式下的积分值均大于US采样, 各信号S/N值均小于US采样。然而, 在附子灵的NOESY谱中, 仅21-CH3在NUS采样模式下能检测出信号, 且积分值与US采样较为接近, 而20-CH2和15-CH信号的对应区域均无相关峰, 提示亚甲基和次甲基信号的NOESY谱图不宜采用NUS采样方法。
对比不同稀疏度NUS与US采样的采样时间, 在其他采样参数不变的情况下, 当稀疏度越小, 整个谱图的采样时间越短。这是由于NUS采样的稀疏度越小, 整个谱图采集的数据点越少, 相应的数据采集时间会更短。然而稀疏度并不是越小越好, 当稀疏度过小则会导致2D NMR数据重建出错, 从而造成2D NMR质量的下降。在Pedersen的研究中[18], 发现NUS的稀疏度大于20%时, 无论哪种重建方法均能得到较高质量的重建NMR数据; 而当稀疏度低于20%时, 则对NUS采样的时间表和重建算法提出了更高的要求, 这在前期相关研究中也取得了类似的结果[19]。综合本研究中附子灵21-CH3、20-CH2和15-CH信号的US与NUS采样的结果, 发现当稀疏度为25%时各信号在不同谱图中的积分值均与传统采样方法较为接近, 且谱图采集时间仅为传统采样方式的四分之一。此外, NUS方法除设置固定稀疏度外, 还可采用Target NUS的方案, 即在采用中选择ta_acqu自动程序, 该程序支持在采样过程中实时处理数据, 当谱图质量达到最佳时结束采样, 以最大化采集效率和谱图质量[20]。本文选择固定稀疏度为25% NUS进行后续的对比研究, 以便于对比不同采样参数NUS谱图的差异。
3 两种NUS采样策略对比
NUS采样是适用于多维核磁谱图数据采集的重要方式, 在实际应用时主要分为两种策略, 策略一是提高采样效率, 即累积次数、TDF1等参数均不改变, 在Bruker核磁共振仪中仅将Topspin软件里2D NMR的采集参数的采样方式由Traditional修改为NUS, 此时采样时间会随着稀疏度的减小而缩短, 如稀疏度为25%时, 则采样时间将节省75%; 策略二是提高信号分辨率, 可在不增加采样时间的情况下, 通过提高累积次数增大相关峰的绝对强度, 或者是增大TDF1提高信号在F1维的分辨率, 从而便于复杂样品中信号的区分。为比较NUS两种采样策略在小分子化合物2D NMR数据采集中的差异, 以附子灵为研究对象, 观测其三类基团的信号的积分值, 以对比两种采样策略的差异。
以1H-13C HSQC谱的测试为例, 选择US方式采集数据, 以附子灵21-CH3、20-CH2和15-CH信号的积分值为基准值1.000 0, 比较两种采样策略NUS的附子灵三类基团核磁信号的相对积分值, 结合采样时间, 综合评价两种采样策略的2D NMR数据质量和采样效率。采样结果见表 2, 与US采样相比(TDF1 = 256, NS = 16), 仅将采样方式修改为25% NUS后(25% NUS-1), 采样时间缩短了75%, 附子灵21-CH3、20-CH2和15-CH信号的积分值缩小约10%~25%。当扫描次数(NS) 增大1倍后(25% NUS-2), 附子灵21-CH3、20-CH2和15-CH信号的积分值增大至US采样的1.65~1.83倍, 且采样时间缩短了50%。当F1维采样点数(TDF1) 增大1倍后(25% NUS-3), 附子灵21-CH3、20-CH2和15-CH信号的积分值缩小为US采样的79%~97%, 尽管比25% NUS-1的积分值略大, 但仍不及US采样方式, 而在采样时间上则比US采样缩短50%。另外, 当TDF1和NS均增大1倍后, 采样时间不变, 附子灵各信号的积分值均增大至US采样的1.54~1.80倍, 且信号分辨率也有所提高。类似地, 作者比较了运用两种策略采集的附子灵的HMBC谱和1H-1H COSY谱, 也取得了类似的结果, 详见表 2。因此, 对于化合物量较大的小分子化合物而言, 建议采用策略一, 即修改采集方式为25% NUS (25% NUS-1), 可取得较为满意的谱图质量和超快的采集效率; 对于化合物量较小的化合物, 则建议修改采集方式为25% NUS, 同时增大NS, 而增大倍数则视化合物样品量而定, 从而通过提高信号强度改善谱图质量; 对于化合物样品量较小且结构较为复杂, 尤其是信号交叉/重叠严重时, 则建议采用策略二, 即通过增大TDF1和NS, 从而提高交叉或重叠信号在F1维的分辨率和信号强度。
4 NUS用于微量小分子化合物二维谱图采集的研究
在小分子化合物的结构鉴定中最常用的二维谱图为1H-1H COSY、1H-13C HSQC、HMBC和NOESY, 由于HMBC谱图检测的是远程氢-碳相关, 其信号强度较1H-1H COSY、1H-13C HSQC谱图更弱, 且采样时间更长, 因此采用US和25%NUS两种方法采集不同浓度附子灵的HMBC谱图, 以附子灵中三类基团的积分值评价谱图质量, 从而验证NUS技术在微量小分子化合物谱图采集中的优势。NOESY谱图由于前文研究表明NUS效果不佳, 因而这里不再讨论。
如表 3所示, 在三个浓度的附子灵HMBC谱图中, 与US采样相比, 增大一倍扫描次数(25% NUS-5), 附子灵中三类基团信号的相关峰强度普遍增强至US的2倍左右; 当扫描次数增大两倍, 三类基团信号的相关峰强度普遍增强至US的3倍左右, 表明通过加大NUS方法的扫描次数, 可使小分子化合物的HMBC相关峰强度明显增强。当附子灵浓度为1.84和0.92 mmol·L-1 (相当于每500 μL DMSO-d6中分别含0.42和0.21 mg) 时, 尽管NUS采样的HMBC谱中信号峰强度更强, 但无论采用US还是NUS均能得到信号较为完整和明显的HMBC谱图, 已足以用于结构解析。然而, 当附子灵浓度为0.46 mmol·L-1 (相当于每500 μL DMSO-d6中含0.10 mg) 时, 无论US还是NUS采集的HMBC图均只能得到部分信号相关峰, 而且噪音更加明显, 难以支撑准确的结构解析。因此, 本部分研究进一步证实了NUS方法可一定程度提高谱图质量, 在小分子化合物浓度为1 mmol·L-1左右时能获得用于结构解析的HMBC谱图。
5 NUS中采样点数(TDF1) 对分辨率的影响
前文提到NUS应用策略二可以改善2D NMR的信号分辨率, 为更为直观地显示TDF1对信号分辨率的影响, 采用US和25% NUS方法, 采集附子灵不同TDF1的HMBC谱图, 以附子灵中的OH-8与C-7的相关峰(P1) 和OH-8与C-9的相关峰(P2) 为观测信号, 比较P1、P2两个相关峰的分辨率。尽管采用普通采样方式, P1和P2两个相关峰的信号分辨率已较为理想(图 2A1、A2), 但以此为例可说明TDF1对2D NMR信号分辨率的改善效果。为评价二维谱图中相关峰的信号分辨率, 引入现代色谱理论中的色谱分离度概念, 提出二维信号分离度(2D signal resolution, R2D) 以衡量相邻相关峰的分离程度, 计算公式为R2D = 2×(δC1-δC2)/(W1, h/2+W2, h/2)/1.7, 其中, R2D是二维信号分离度; δC1和δC2分别是相邻两个相关峰信号的化学位移(Hz); W1, h/2和W2, h/2是相邻两个相关峰的半峰宽(Hz)。
如表 4和图 2所示, 当采样方式仅由US变为NUS后, 在HMBC谱中, P1和P2两个相关峰的R2D变化不大(图 2C1、C2)。当TDF1减小为128时, R2D降为0.71, 从F1维可以看到两个相关峰交叉明显(图 2B1、B2); 将NUS中的TDF1增大至512和1 024时, R2D分别变为了5.78和6.17, 相关峰信号分辨率明显增强(图 2D1、D2、E1、E2)。可以发现, 当TDF1为1 024时相关峰由原先的椭圆形变为了细长椭圆形, 且两相关峰的基线完全隔开。然而TDF1并不能无限制加大, 增大TDF1值, 谱图采集时间同样会成倍增加, 造成采样时间过长。尽管TDF1不能无限制增大, 但是对于结构复杂或信号重叠严重的小分子化合物而言, 若有对结构解析非常关键的重叠相关峰, 可以采用调整F1维的谱宽, 即选择性2D NMR[21], 从而提高2D NMR中的信号分辨率, 以达到信号区分和准确归属的目的。综上, TDF1的增大对于2D NMR谱图中相关峰信号的分辨率改善明显, 是复杂小分子化合物结构解析的可用方法之一, 而结合NUS技术可在提高分辨率的同时节省大量的数据采集时间。
讨论
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在小分子化合物2D NMR数据采集中, 应用US采样时, 主要是通过设置大的扫描次数或者采样点数以提高谱图质量, 但都会导致谱图的采集时间显著增加, 且由于受到核磁机时的限制, 往往谱图质量的改善并不理想。随着植物化学研究的不断深入, 聚焦于微量新成分、新骨架或痕量成分的研究逐渐增多, 这对2D NMR的数据采集提出了新的要求。
本研究证实了NUS用于小分子化合物结构鉴定中常用的1H-13C HSQC、1H-1H COSY和HMBC二维谱的数据采集具有优势, 并以附子灵为例介绍了NUS在小分子化合物结构鉴定中的应用策略。对于样品量较大的小分子化合物, 可以采用策略一的NUS技术加快采样效率, 提高采样通量, 同时节省宝贵的核磁机时; 对于样品量较小的化合物, 则可以在采用策略一的NUS技术的基础上, 同时增大NS, 从而提高谱图质量; 另外, 对于样品量较少且结构复杂的小分子化合物, 则可以采用策略二的NUS技术, 以加大扫描次数和采样点数(TDF1), 能提高谱图质量和信号分辨率, 从而降低结构鉴定难度和提高鉴定准确度。当然, NUS技术并非万能的, 对于确定小分子化合物相对构型的NOESY谱图则效果不好, 即使加大NS也不一定会取得更好的谱图质量。这可能是由于NOESY谱图中存在较强的自相关峰信号, 而化合物的NOE相关信号大多较弱。NUS采集的2D NMR数据中强相关峰的重建质量优于弱相关峰, 弱相关峰2D NMR数据的采集和重建不仅对核磁技术要求较高, 而且仍然存在丢失信号或误差较大的问题[18, 22], 这提示NUS技术用于小分子化合物NOESY谱图的数据采集具有较大的局限性。
总的来说, NUS技术在小分子化合物的结构鉴定中具有优势, 能显著提高采样效率或提高谱图质量, 解决小分子化合物2D NMR采样时间过长或相关峰信号重叠严重的问题, 建议相关学者在小分子化合物结构研究中采用该方法采集2D NMR数据, 可提高数据采集效率, 节省宝贵的核磁机时; 抑或是样品量较少、信号重叠严重的小分子化合物的2D NMR数据采集时可考虑应用该方法, 以提高谱图质量和相关峰信号分辨率, 从而提高小分子化合物结构鉴定的效率和可靠性。
作者贡献: 张莉莉是本文的第一作者, 负责完成核磁实验、数据分析和文章写作; 张可和刘杰负责协助完成数据分析; 冯芮负责实验指导及数据整合分析; 蒙春旺和熊亮是本文的通讯作者, 负责实验设计、指导及稿件修改。
利益冲突: 本文所有作者声明不存在利益冲突关系。
基金
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  • 国家自然科学基金青年基金(82104546)
  • 四川省科技创新创业苗子工程(2023JDRC0122)
  • 四川省自然科学基金(2024NSFSC1830)
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2025年第60卷第1期
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doi: 10.16438/j.0513-4870.2024-0666
  • 接收时间：2024-07-15
  • 首发时间：2025-11-07
  • 出版时间：2025-01-12
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  • 收稿日期：2024-07-15
  • 修回日期：2024-09-01
基金
国家自然科学基金青年基金(82104546)
四川省科技创新创业苗子工程(2023JDRC0122)
四川省自然科学基金(2024NSFSC1830)
作者信息
    1.成都中医药大学药学院, 西南特色中药资源国家重点实验室, 四川 成都 611137
    2.成都中医药大学医学技术学院, 四川 成都 611137

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*蒙春旺, Tel: 86-28-61800231, E-mail:
熊亮, Tel: 86-28-61800180, E-mail:
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鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
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红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
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