高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (3): 464.

• 研究简报 • 上一篇    下一篇

含硫(氧)肟醚化合物杀虫活性三维定量构效关系研究

柳爱平1,2, 陆爱军3, 黄明智2, 陈灿2, 刘兴平2, 刘钊杰1, 姚建仁2,4   

  1. 1. 华中师范大学有机合成研究所,武汉 430079;
    2. 国家南方农药创制中心湖南基地湖南化工研究院,长沙 410007;
    3. 中国科学院过程工程研究所,北京 100080;
    4. 中国农业科学院植物保护研究所,北京 100094
  • 收稿日期:2003-12-05 出版日期:2005-03-10 发布日期:2005-03-10
  • 通讯作者: 姚建仁(1940年出生),男,研究员,博士生导师,从事农药化学研究.E-mail:aipliu@yahoo.com E-mail:aipliu@yahoo.com
  • 基金资助:

    湖南省自然科学基金重点项目(批准号:01JJY1001、03JJY3018);国家自然科学基金(批准号:20372021)资助.

3D-Quantitative Structure-activity Relationship of Insecticidal Oxime-ether Compounds Containing Sulfur(Oxygen)

LIU Ai-Ping1,2, LU Ai-Jun3, HUANG Ming-Zhi2, CHEN Can2, LIU Xing-Ping2, LIU Zhao-Jie1, YAO Jian-Ren2,4   

  1. 1. Institute of Organic Synthesis, Center China Normal University, Wuhan 430079, China;
    2. Hunan Research Institute of Chemical Industry, Hunan Branch of National Pesticide R & D South Center, Changsha 410007, China;
    3. Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, China;
    4. Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100094, China
  • Received:2003-12-05 Online:2005-03-10 Published:2005-03-10

PDF (PC)

被引次数

22

关键词: 含硫(氧)肟醚化合物, 三维定量构效关系(3D-QSAR), 比较分子力场分析(CoMFA)

Abstract: The quantitative relationship between the structure of oxime-ether compounds containing sulfur(oxygen) and their insecticidal activity against leafhopper was studied by comparative molecular field analysis(CoMFA). The results showed that the contributions of steric and electrostatic fields to the activity were 47.5% and 52.5%, respectively. The coefficient q2 of cross validation and the relation coefficient r2 of non-cross validation for the model established by the study were 0.628 and 0.971, respectively, its F value was 133.840 and the standard deviation was 0.109. These values indicated that the model might have a good predictability. The contour maps of the model will give the basis on the structure modification.

Key words: Oxime-ethers containing sulfur(oxygen), 3D-QSAR, CoMFA

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