| 王聪,石星,张秀丽.核磁共振化学位移计算在天然产物结构鉴定中的应用[J].中国海洋药物,2023,42(1):76-81. |
| 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 |
| 投稿时间：2022-02-22 修订日期：2022-05-04 |
| DOI： |
| 中文关键词: 量子化学计算 核磁共振 化学位移 天然产物 |
| English Keywords:quantum chemical calculation Nuclear magnetic resonance (NMR) chemical shift natural products |
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| 中文摘要: |
| 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1H和13C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。该文将重点对量子化学理论辅助计算1H和13C化学位移在理论和实践应用两个方面作简要介绍,阐述其在天然产物结构鉴定中的优势。 |
| English Summary: |
| With the development of computer science as well as the continuous improvement of quantum chemistry theory, the structure 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 1H and 13C 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 1H and 13C chemical shifts are briefly introduced. Meanwhile, their advantages in the structural identification of natural products are expounded. |
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