应用分子图形学、分子力学、量子化学及静电势研究农药分子结构与性能的关系(ⅩⅡ)——化学模式识别对磺酰脲类除草剂杂环结构与活性关系的分类研究  

USING MOLECULAR GRAPHICS, MOLECULAR MECHANICS,QUANTUM CHEMISTRY AND ELECTROSTATIC POTENTIAL METHOD TO STUDY STRUC-TURE PROPERTY RELATIONSHIP OF PESTICIDES (ⅩⅡ) —STUDY THE CLASSIFICATION BETWEEN THE STRUCTURES OF SULFONYLUREA HERBICIDES' HE

作　　者：王霞[1] 姜萍[1] 袁满雪[1] 孙宏伟[1] 赖城明[1] 刘洁[2] 李正名 

机构地区：[1]南开大学化学系 [2]元素有机化学国家重点实验室,元素有机化学研究所,天津300071

出　　处：《南开大学学报（自然科学版）》2000年第2期11-14,共4页Acta Scientiarum Naturalium Universitatis Nankaiensis

基　　金：国家自然科学重点基金!( 2 983 0 2 50 );高等学校博士学科点专项科研基金!( 960 0 551 3 )资助项目

摘　　要：应用化学模式识别方法研究磺酰脲类除草剂杂环结构与活性关系的分类问题 .当以杂环上负电原子的净电荷组成模式空间时 ,可成功地将所研究磺酰脲类化合物按杂环分别为嘧啶环或三嗪环进行分类 ,主成分分析结果 ( Principal Component Analysis,PCA)令人满意 ,并初步探讨了杂环结构对活性产生影响的原因 .In this paper, chemical pattern recognition was used to study the classification between the structures of sulfonylurea herbicides' heterocycles and their activities. When only the net charges of negative atoms in hetericycles consisted of the pattern space, the sulfonylurea compounds could be successfully classified according to whether the heterocycles were the pyrimidines or the trizines. The result of Principal Component Analysis (PCA) was satisfied and how the structure of heterocle affected ctivity was also discussed.

关 键 词：磺酰脲 分子图形学 农药 结构-性能关系 

分 类 号：TQ450.11[化学工程—农药化工] TQ457.23