【摘要】 电子圆二色(electronic circular dichroism,ECD)谱计算方法是利用量子化学方法计算化合物对映异构体的ECD,对比实验值与2个对映异构体ECD计算图谱的相似性,从而确定手性化合物的绝对构型。随着量子化学的发展,ECD的计算结果的精度越来越高,已成为天然产物绝对构型确定中的重要手段。本文介绍了ECD计算方法中常用的软件与方法,并以本课题组发表的化合物为例,介绍ECD计算在天然产物绝对构型确定的应用。更多还原

【Abstract】 Assignment of absolute configuration is an important and challenging work in the structure elucidation of natural products. Electronic circular dichroism(ECD) calculation is a method to determine the absolute configurations by comparing experimental ECD data and calculated ECD data derived from quantum chemical calculation. With the development of the quantum chemical calculation,the calculated ECD data have become closer and closer to the experimental ones,which attracts more and more scientists to use ECD calculation to determine the absolute configuration of natural products. In this review,we recommend some general softwares and methods in ECD calculation. In addition,we give some of our works as examples to introduce ECD calculation in assignment of absolute configuration of natural products.更多还原