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化学学报
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化学学报 ›› 2010, Vol. 68 ›› Issue (9): 883-888. 上一篇    下一篇

研究论文

手性拓扑电荷指数及其应用

张庆友1，胡卫平1，郝军峰1,2，刘绣华1，许禄*,3   

  1. (1河南大学化学化工学院环境与分析科学研究所 开封 475004)
    (2郑州高新技术产业开发区管理委员会 郑州 450001)
    (3中国科学院长春应用化学研究所 长春 130022)
  • 投稿日期:2009-02-11 修回日期:2009-08-13 发布日期:2009-12-01
  • 通讯作者: 许禄 E-mail:luxu@ciac.jl.cn

Chiral Topological Charge Index and Its Applications

Zhang Qingyou1 Hu Weiping 1 Hao Junfeng 1,2 Liu Xiuhua1 Xu Lu*,3   

  1. (1 Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng 475004)
    (2 Administrative Committee of Zhengzhou High & New Technology Industries Development Zone, Zhengzhou 450001)
    (3 Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022)
  • Received:2009-02-11 Revised:2009-08-13 Published:2009-12-01

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被引次数

21 | 4

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.

关键词: 结构-性质相关性研究(QSPR), 手性拓扑电荷指数, 手性仲醇, 1H核磁化学位移

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.

Key words: QSPR, chiral topological charge indexes, secondary chiral alcohols, 1H NMR chemical shift