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构象依赖手性指数衍生于分子的三维结构信息和原子的性质,无论分子中是否包含手性中心,它均能区分对映体,因而不依赖于手性中心,是通用的手性描述符。本研究采用σ和π的残余电负性之和作为原子的属性,生成构象依赖手性指数,并将该手性指数应用于一个包含80个手性仲醇的数据集和该仲醇与(R)-MTPA酯化反应产物的1H NMR化学位移。由此,能够正确识别训练集的60个手性仲醇的96.7%,正确预测测试集的全部20种化合物,整个数据集的交叉验证结果为91.3%。
Conformational Dependence The chiral index is derived from the information of the three-dimensional structure of a molecule and the nature of the atom. Regardless of whether the molecule contains a chiral center, it can distinguish the enantiomer and therefore does not depend on the chiral center. It is a universal chiral descriptor. In this study, the sum of the residual electronegativities of σ and π was used as the attribute of the atom to generate a conformation-dependent chiral index. The chiral index was applied to a data set containing 80 chiral secondary alcohols and ( 1H NMR chemical shifts of the RTP-MTPA esterification reaction product. As a result, 96.7% of the 60 chiral secondary alcohols in the training set were correctly identified, all 20 compounds in the test set were correctly predicted, and the cross validation of the entire data set was 91.3%.