手性拓扑电荷指数及其应用

Chiral Topological Charge Index and Its Applications

通过扩展二维拓扑指数,提出了非基于CIP规则的手性拓扑电荷指数.该扩展采用四个原子属性:偏原子电荷、轨道电负性、极化率和空间位阻分别代替CIP规则的原子数来设定手性中心的构型.新的手性指数被用来预测手性仲醇化合物的核磁共振波谱的属性,取得了满意的结果.对于训练集和测试集,96.7%和90.0%被正确的预测.

The chiral topological charge indexes not based on CIP rules were approached by extending 2D topological indexes in this article. Four atomic properties-partial atomic charge, orbital electronegativity, polarizability, and steric hindrance were individually used to judge the configuration of chiral center instead of atomic number. The new chiral indexes were used to build the models to predict the 1H NMR spectra of chiral compounds and satisfactory results were obtained. For training set and test set, 96.7% and 90.0% were correctly predicted, separately.