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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (03): 311-315. 上一篇    下一篇

研究论文

苯环型化合物定量二维手性程度的研究

张庆友1，龙海林1，周艳梅1，郝军峰1，许禄2，冷吉燕*,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中国科学院长春应用化学研究所 长春 130022)
    (3吉林大学白求恩医学部第一临床医学院 长春 130021)
  • 投稿日期:2010-06-22 修回日期:2010-10-06 发布日期:2010-10-12
  • 通讯作者: 许禄 E-mail:luxu@ciac.jl.cn
  • 基金资助:

    国家自然科学基金项目;教育部留学回国人员科研启动基金资助项目

Studies on Quantitative 2D Chirality Degrees of Benzenoids

Zhang Qingyou1 Long Hailin1 Zhou Yanmei1 Hao Junfeng1, Xu Lu2 Leng Jiyan*,3   

  1. (1 Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng 475004)
    (2 Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022)
    (3 First Clinical College of N. Bethune Centre of Health Sciences, Jilin University, Changchun 130021)
  • Received:2010-06-22 Revised:2010-10-06 Published:2010-10-12

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被引次数

2

基于权原子和, 提出了镶嵌在二维空间的苯环型化合物的手性程度, 其中权原子和为与原子间的距离有关的原子不对称环境描述. 在描述化合物的手性时, 并没有采用简单的标记-手性或非手性, 而是采用定量的方式来表征化合物的手性程度. 定量手性程度能够区分对映体, 并且一对对映体的手性程度为相反数. 手性程度不仅仅可以采用单值,还可以采用多维向量来表示. 此外, 还将手性程度推广到三维正烷烃的旋转构象异构体描述, 即首先将正烷烃的旋转异构体转化为苯环型化合物, 然后采用手性程度描述其三维构象.

关键词: 苯环型化合物, 二进制编码, 权原子和, 手性程度, 构象异构体

The chirality degrees of planar bezenoids were suggested on the basis of weighed atomic sums which are the descriptions of atomic asymmetric environments related to the distance between atoms. The chirality of compounds was quantitatively measured, rather than labeled as chiral or achiral. The enantiomers could be distinguished from each other and the values of their chirality measurements take opposite number. The chirality degrees could be a multi-dimensional vector or a single value to represent chirality of compounds. The three dimensional structures of n-alkane rotamers could be transformed into 2D benzenoids, then the chirality degree also could be used to describe the 3D conformers.

Key words: benzenoid, binary code, weighed atomic sum, chirality degree, rotamer