含硫(氧)肟醚化合物杀虫活性三维定量构效关系研究  

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

作　　者：柳爱平[1] 陆爱军[2] 黄明智[3] 陈灿[3] 刘兴平[3] 刘钊杰[1] 姚建仁[3] 

机构地区：[1]华中师范大学有机合成研究所,武汉430079 [2]中国科学院过程工程研究所,北京100080 [3]国家南方农药创制中心湖南基地湖南化工研究院,长沙410007

出　　处：《高等学校化学学报》2005年第3期464-466,共3页Chemical Journal of Chinese Universities

基　　金：湖南省自然科学基金重点项目 (批准号 :0 1JJY10 0 1; 0 3 JJY3 0 18);国家自然科学基金 (批准号 :2 0 3 72 0 2 1)资助 .

摘　　要：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.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.

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) 

分 类 号：O626[理学—有机化学]