量子化学计算~1H和^(13)C化学位移与~1H-~1H偶合常数在天然产物结构鉴定中的运用  

Quantum chemical calculation of ~1H and ^(13)C chemical shifts and ~1H-~1H coupling constants in structural assignment of natural products

作　　者：顾斌斌[1] 林厚文[1] 

机构地区：[1]上海交通大学,癌基因与相关基因国家重点实验室,仁济医院海洋药物研究中心,上海200127

出　　处：《国际药学研究杂志》2015年第6期706-712,共7页Journal of International Pharmaceutical Research

基　　金：国家杰出青年科学基金资助项目(81225023)

摘　　要：天然产物结构鉴定对于天然产物化学家来说永远都是最首要的任务之一。特别是多手性中心分子的构型确定,因对天然产物研究者极具挑战,已受到越来越多的关注。在过去10年,量子化学计算(quantum chemical calculation)1H和13C化学位移和1H-1H-自旋-自旋偶合常数(spin-spin couping constamts,SSCC)在计算准确度、削减计算成本和可应用性上得到了显著的提升。随着相关理论与技术的不断进步,理论计算辅助结构鉴定必将成为每个化学实验室结构确证的一项标配手段。本文,对计算1H和13C化学位移和SSCC的原理和优势做了简要介绍,并列举几个结构纠正的例子来阐述这些方法在实际结构鉴定中运用。Structure elucidation of natural products is invariably a task of primary importance for natural product chemists.Especially,the assignment of configuration for multichiral-center molecules,being one of the great challenge for natural product researchers,has received progressively increased attention. During the past decade,quantum chemical calculation of 1H and 13 C chemical shifts and1H-1H spin-spin coupling constants（SSCC） has seen a marked increase in accuracy,affordability,and application. With the advances in theories and techniques,theoretical calculation assisting structural elucidation will undoubtedly become one of the standard tools in structure assignment for each of chemical laboratories. This mini review briefly describes their principles,advantages,and enumerates some representative structural-reassignment examples to elaborate the utility of these quantum chemical techniques in structural assignment.

关 键 词：量子化学计算 天然产物 核磁共振 

分 类 号：R445.2[医药卫生—影像医学与核医学]