核磁共振化学位移计算在天然产物结构鉴定中的应用  

Application of nuclear magnetic resonance chemical shift calculation in structural identification of natural products

作　　者：王聪[1,2] 石星 张秀丽 WANG Cong;SHI Xing;ZHANG Xiu-li(Key Laboratory of Marine Drugs,Ministry of Education,School of Medicine and Pharmacy,Ocean University of China,Qingdao 266003,China;Laboratory for Marine Drugs and Bioproducts of Qingdao National Laboratory for Marine Science and Technology,Qingdao 266237,China)

机构地区：[1]中国海洋大学海洋药物教育部重点实验室,医药学院,山东青岛266003 [2]青岛海洋科学与技术国家实验室海洋药物与生物制品功能实验室,山东青岛266237

出　　处：《中国海洋药物》2023年第1期76-81,共6页Chinese Journal of Marine Drugs

基　　金：国家自然科学基金项目(41876161)资助。

摘　　要：随着计算机科学技术的发展,量子化学理论的不断完善,复杂天然产物的结构鉴定已经从传统的核磁共振技术及光谱技术演变成了量子化学计算与核磁共振技术相结合的方法,其中以量子计算^(1)H和^(13)C化学位移尤为重要,无论在精度、可及性还是应用方面均有明显提高。同时,结果分析方法也从简单的统计学方法逐渐发展为基于更为复杂的统计学原理或人工神经网络的方法,如CP3、DP4、DP4+、DP4-AI、DU8+等。文章将重点对量子化学理论辅助计算^(1)H和^(13)C化学位移在理论和实践应用2个方面作简要介绍,阐述其在天然产物结构鉴定中的优势。With the development of computer science as well as the continuous improvement of quantum chemistry theory,the structural identification of complex natural products has evolved.It is rapid that the tool has changed from the traditional nuclear magnetic resonance technology and various spectral technologies to the combination of quantum chemical calculation and nuclear magnetic resonance technology.Now,using quantum chemistry that computes ^(1)H and^(13)C is the most important quantum calculation.Its accuracy,accessibility and application have been significantly improved.At the same time,the results analysis methods have gradually developed from simple statistical methods to methods based on more complex statistical principles or artificial neural networks,such as CP3,DP4,DP4+,DP4-AI,DU8+etc.In this paper,the theoretical and practical applications of the methods for calculating ^(1)H and^(13)C chemical shifts are briefly introduced.Meanwhile,their advantages in the structural identification of natural products are expounded.

关 键 词：量子化学计算 核磁共振 化学位移 天然产物 

分 类 号：R914[医药卫生—药物化学]