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The application strategies of non-uniform sampling in the structure elucidation of small molecule compounds—an instantiation using fuziline
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Li-li ZHANG1, Ke ZHANG1, Jie LIU1, Chun-wang MENG1, *, Rui FENG1, Liang XIONG1, 2, *
Acta Pharmaceutica Sinica | 2025, 60(1) : 218 - 224
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Acta Pharmaceutica Sinica | 2025, 60(1): 218-224
Original Articles
The application strategies of non-uniform sampling in the structure elucidation of small molecule compounds—an instantiation using fuziline
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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
Published: 2025-01-12 doi: 10.16438/j.0513-4870.2024-0666
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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
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
Year 2025 volume 60 Issue 1
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Article Info
doi: 10.16438/j.0513-4870.2024-0666
  • Receive Date:2024-07-15
  • Online Date:2025-11-07
  • Published:2025-01-12
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  • Received:2024-07-15
  • Revised:2024-09-01
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    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
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表12种不同金属材料的力学参数

Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)

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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