摘要
采用比较分子力场分析 ( Co MFA)方法 ,对两类单取代嘧啶类似物、 6个 N-( 4 -取代嘧啶 -2 -基 ) -2 -甲氧羰基苄基磺酰脲 ( 1 a~ 1 f)和 1 4个 N -( 4 -取代嘧啶 -2 -基 ) -2 -取代苯氧基磺酰脲 ( 2 a~ 2 n)进行三维定量构效关系 ( 3 D-QSAR)研究 .建立了一个较为可靠的预测模型 .结果表明 ,分子中苯环邻位、嘧啶环形成氢键的 N原子处以及嘧啶环 4位和 6位附近负电荷增加 ;苯环邻位乙氧基的 CH2 CH3附近选择带正电的原子 ;苯环邻位乙氧基附近空间体积增加 ,而嘧啶环 4位甲氧基稍远处取代基的立体位阻不超过此位置 ,将有利于提高活性 .最后解释了修饰磺酰脲的除草剂仍具有较高活性的原因 .
Comparative molecular field analysis(CoMFA) method was applied to the study of the three-dimensional quantitative structure activity relationship(3D-QSAR) on two series of N-(4-substituted pyrimidin-2-yl)-2-methyl carboxylate-benzyl sulfonylureas and N-(4-substituted pyrimidin-2-yl)-2-substituted phenoxy sulfonylureas. A reasonable model with predictive ability was obtained from the investigation. According to the resulting contour map of electrostatic field, compounds with enhanced activity could be designed by introduction of more negative charged group into the red region, and positive charged substituent in the blue region will lead to more herbicidal activity. For the steric field, the introduction of smaller groups into the yellow region gives a compound with a higher activity and larger groups in the green region will improve the activity. The models were used to explain why the sulfonylureas with a modified bridge still remain a high herbicidal activity and will help us in our further study.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2004年第11期2031-2033,共3页
Chemical Journal of Chinese Universities
基金
国家"九七三"计划 (批准号 :s2 0 0 3 CB114 40 6)
天津大学与南开大学联合研究项目资助