物理化学学报 >> 1995, Vol. 11 >> Issue (12): 1089-1092.doi: 10.3866/PKU.WHXB19951206

研究论文 上一篇    下一篇

沙蚕毒系化合物的结构与生物活性关系

史鸿运,王一波,邓洁,张云黔,张涛   

  1. 贵州大学化学系，贵阳 550025
  • 收稿日期:1995-03-02 修回日期:1995-06-22 发布日期:1995-12-15
  • 通讯作者: 史鸿运

The Structure-activity Relationship of a Series of Nereistoxin Compounds and Isomers

Shi Hong-Yun,Wang Yi-Bo,Deng Jie,Zhang Yun-Qian,Zhang Tao   

  1. Department of Chemistry,Guizhou University,Guiyang 550025
  • Received:1995-03-02 Revised:1995-06-22 Published:1995-12-15
  • Contact: Shi Hong-Yun

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摘要：

用MNDO－PM3方法对沙蚕毒系化合物二氢沙蚕毒、硫氰酸酯、巴丹、杀虫单及其异构体的几何构型进行了全自由度优化，并计算了其电子结构，讨论了生物活性与几何构型和电子结构的关系

关键词: 沙蚕毒系化合物, MNDO-PM3, 几何构型, 电子结构

Abstract:

Geometries and electronic properties of a series of nereistoxin compounds and isomer, dihydronereistoxin, dithiocyanate ester, padan and sha chong dan have been calculated using MNDO- PM3 method. The relationship of molecular geometries, electronic properties and biological activities of these compounds is discussed in the article.

Key words: Nereistoxin compound, MNDO-PM3, Geometries, Electronic properties