计算化学在确定天然产物绝对构型中的应用  

Application of computational chemistry in determination of absolute configuration of natural products

作　　者：李桢[1] 杨洁[1] 马阳[1] 王金辉[1] 黄健[1] 孙铁民[1] 

机构地区：[1]沈阳药科大学制药工程学院,沈阳110016

出　　处：《国际药学研究杂志》2015年第6期751-761,共11页Journal of International Pharmaceutical Research

基　　金：国家基础科学人才培养基金资助项目(J1103606)

摘　　要：天然产物所展现出的化学、生物等方面性质与其绝对构型息息相关。对天然产物绝对构型的确定是对天然产物进行全面认识的重要过程。传统的方法存在一定的局限性。然而随着计算机技术及量子化学理论的发展,已能对天然产物的旋光、圆二色谱、核磁共振图谱进行精确的计算模拟。结合了计算与实验光谱的研究方法为确定天然产物绝对构型提供了新的思路。近年来,计算化学手段已经逐渐成为研究天然产物绝对构型的重要工具。本文通过论述近年来计算化学在天然产物绝对构型确定中的研究进展,为研究者合理地选择计算手段用以确定天然产物绝对构型提供参考。The presentation of chemical and biological properties of natural products is directly related to its absolute configuration. To have a comprehensive understanding of natural products,it is important to determine the absolute configuration of natural products. The traditional methods for the determination of absolute configuration are limited in some cases. With the development in computational technology and quantum chemistry theory,the spectroscopic properties of natural products,such as optical rotatory dispersion（ORD）,circular dichroism（CD）and nuclear magnetic resonance（NMR）,can be calculated with accuracy.The combination of theoretical and experimental spectroscopy provides a new insight for determining the absolute configuration.Recently,computational chemistry has become a powerful tool,and in this review we presents its application in the determination of absolute configuration of natural products,which provides a guideline for readers in choosing an appropriate method when facing a particular case.

关 键 词：计算化学 天然产物 绝对构型 

分 类 号：O629[理学—有机化学]