计算化学在手性化合物结构分析中的应用  

Application of Computational Chemistry in Identification for Chiral Compounds

作　　者：任洁[1] 朱华结[1] 

机构地区：[1]中国科学院昆明植物研究所有机合成与天然产物实验室,植物化学与西部资源国家重点实验室,昆明650204

出　　处：《高等学校化学学报》2009年第10期1907-1918,共12页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:30770235,30873141);中国科学院院地合作基金(批准号:YZ-06-01);部分“九七三”计划项目(批准号:2009CB522304)资助

摘　　要：对有机化学研究中的手性化合物,尤其是天然产物分子的立体构型的鉴定,日益受到研究人员的重视.然而,在化合物不能结晶或其它条件影响到不能用实验来直接解析其立体构型的情况下,计算化学是一个比较有效的手段.目前可供利用的计算方法有旋光计算,如利用量子力学方法或矩阵模型及13C NMR计算等.本文对这些不同的计算方法进行介绍.Study on chiral compounds, especially in natural chemistry, becomes more and more important One of the major problems that are met in the study is co tained, or in other case, such as that too much complex nfiguration identification. When no crystalline is obcorrelations in 2D NMR are recorded, computational methods provide a useful tool in the study. Currently, the widely used methods include calculation of optical rotations, or determinant of matrix. By comparing these data with the experimental results, the absolute configuration can be assigned. 13C NMR computation is an important method. This review will give introduction about uses of these methods in the configuration determination for compounds with different stereogenic centers.

关 键 词：手性分子 旋光计算 碳谱计算 矩阵 构型鉴定 

分 类 号：O621.1[理学—有机化学] O6-04[理学—化学]