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
Wang Xia 1, Jiang Ping 1, Yuan Manxue 1, Sun Hongwei 1, Lai Chengming 1, Liu Jie 2, Li Zhengming 2 (1.Department of Chemistry; 2. State Key Laboratory of Element Organic Chemistry, Institute of Elemento Organic Chemistry, Nankai University, Tia
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.