2D NMR-based MatchNat Dereplication Strategy Enables Explosive Discovery of Novel Diterpenoid Alkaloids  

作　　者：Tian-Peng Yin Yi Yu Qing-Hua Liu Ming-Yue Zhou Guo-Yuan Zhu Li-Ping Bai Wei Zhang Zhi-Hong Jiang 

机构地区：[1]State Key Laboratory of Quality Research in Chinese Medicines,Macao Institute for Applied Research in Medicine and Health,Guangdong-Hong Kong-Macao Joint Laboratory of Respiratory Infectious Disease,Macao University of Science and Technology,Taipa,Macao,China [2]Faculty of Bioengineering,Zhuhai Campus of Zunyi Medical University,Zhuhai,Guangdong,519041 China

出　　处：《Chinese Journal of Chemistry》2022年第18期2169-2178,共10页中国化学（英文版）

基　　金：funded by the Science and Technology Development Fund,Macao SAR(File Nos.0023/2019/AKP,0077/2019/A2,0002/2019/APD,and 0040/2021/AGJ);the National Natural Science Foundation of China(No.31860095)。

摘　　要：The tribe Delphineae,comprising two genera,Aconitum L.and Delphinium L.,is the richest source of bioactive diterpenoid alkaloids(DAs),while their highly similar chemical structures create a major challenge for dereplication from complex mixture.To solve the inefficient discovery process of natural DAs,a novel dereplication strategy based on pattern recognition of specific heteronuclear multiple bond correlation(HMBC)signals has been established in this study.This strategy utilized the diagnostic signals in the HMBC spectra of C_(19)-DAs,which could indicate the structural categories.The newly designed software MatchNat allowed in silico recognition of C_(19)-DA types.The developed dereplication system was demonstrated to be a practical strategy to dereplicate a variety of natural products from two Delphineae plants,including Aconitum vilmorinianum Kom.and Delphinium pachycentrum Hemsl.Known compounds could be rapidly recognized from the mixture,and novel DAs were found with the aid of MatchNat.Consequently,targeted isolation led to the explosive discovery of a series of novel DAs.This dereplication system has the potential to be adopted for dereplication of any other class of natural products and has shown promising application as a complementary tool in the nuclear magnetic resonance analysis of traditional Chinese medicines.

关 键 词：NMR spectroscopy Natural products ALKALOIDS DEREPLICATION ACONITUM 

分 类 号：O62[理学—有机化学]