药学研究2025，Vol.44Issue(7)：625-632,639,9.DOI:10.13506/j.cnki.jpr.2025.07.001
计算ECD技术确定天然分子绝对构型的流程与应用
Process and application of ECD calculation in determining the absolute configuration of natural molecules
摘要
Abstract
It is of great significance to determine the absolute configuration of chiral compounds accurately and effec-tively in drug research and development.Electron circular dichroism(ECD)calculation has become a general method to de-termine the absolute configuration of chiral compounds,by comparing the experimental ECD spectra with those calculated theoretically,researchers can quickly determine the absolute configuration of small organic molecules.The knowledge required to perform ECD calculations involves many disciplines such as computation,mathematics,spectroscopy,etc.In addi-tion,the choice of calculation method,base group and solvation model will affect the accuracy of ECD calculation.Based on this,this review synthesized the basic principle of computing ECD,the general process,the selection of theoretical level,the calculation examples,and the solution of common problems in computing,aiming at enabling experimental chemists to un-derstand the necessary knowledge required for computing ECD and quickly carry out theoretical research on computing ECD.关键词
手性化合物/计算化学/电子圆二色谱计算/绝对构型Key words
Chiral compounds/Computational chemistry/ECD calculation/Absolute configuration分类
医药卫生引用本文复制引用
郗梓含,吕天铭,娄丽丽,黄肖霄..计算ECD技术确定天然分子绝对构型的流程与应用[J].药学研究,2025,44(7):625-632,639,9.基金项目
国家自然科学基金项目(No.32370425) （No.32370425）
