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该工作对手性化合物的构效关系进行了研究,其内容包括:(1)对二维拓扑指数A_(mi)进行了扩展,即在指数的衍生中加入手性碳原子的因素,使之成功地应用于14个手性化合物活性的预测;(2)描述了构象独立的手性指数(CICC法)和构象依赖的手性指数(CDCC法),采用CDCC和CICC预测了80个二级醇的~1H NMR化学位移差的符号,并由此可以确定该类化合物的绝对构型;(3)描述了原子构象依赖的手性指数(aCDCC),并将这种方法用于手性仲醇的α-碳原子的~(13)C NMR在不同手性溶剂中的化学位移差的预测,获得了满意的结果.
In this work, the structure-activity relationship of chiral compounds has been studied, including: (1) The two-dimensional topological index A mi has been extended to include the chiral carbon atom in the derivation of the index Was applied to the prediction of the activity of 14 chiral compounds; (2) the conformationally independent chiral index (CICC method) and the conformation-dependent chiral index (CDCC method) were described; CDCIC and CICC were used to predict 80 secondary alcohols ~ 1H NMR chemical shift difference sign, and thus can determine the absolute configuration of such compounds; (3) describes the atomic conformation-dependent chiral index (aCDCC), and this method is used for chiral secondary alcohol (13) C NMR of α-carbon atoms in different chiral solvents, the satisfactory results were obtained.