Six novel bis-benzoylphenylurea compounds have been synthesized from available compound chlorothalonil 1(2,4,5,6-tetrachloroisophthalonitrile) in yield of 30%~50%. The synthetic route has advantages of mild reaction ...Six novel bis-benzoylphenylurea compounds have been synthesized from available compound chlorothalonil 1(2,4,5,6-tetrachloroisophthalonitrile) in yield of 30%~50%. The synthetic route has advantages of mild reaction conditions and higher yields. All of the bis-benzoylphenylurea compounds were investigated by IR, 1H NMR, FAB-MS and HRMS. Preliminary insecticidal activities of the title compounds have been tested. The results showed the compounds had only weak activity against Mythimna Separata Walker and Culex Pipiens Pallens.展开更多
采用比较分子力场分析法(CoMFA)和比较分子相似性指数分析法(CoMSIA),对27个新型双酰基脲类化合物的杀蚊幼虫(Aedes aegypti L.)活性进行三维定量构效关系(3D-QSAR)研究.在CoMFA研究中,考察了网格点步长对统计结果的影响.在CoMSIA研究中...采用比较分子力场分析法(CoMFA)和比较分子相似性指数分析法(CoMSIA),对27个新型双酰基脲类化合物的杀蚊幼虫(Aedes aegypti L.)活性进行三维定量构效关系(3D-QSAR)研究.在CoMFA研究中,考察了网格点步长对统计结果的影响.在CoMSIA研究中,系统考察了各种分子场组合、网格点步长和衰减因子对模型统计结果的影响,发现立体场和氢键供体场的组合得到最佳模型.所建立的CoMFA和CoMSIA模型的非交叉验证相关系数r2值分别为0.828和0.841,并都具有较强的预测能力.CoMFA和CoMSIA模型的三维等值图不仅直观地解释了结构与活性的关系,而且为后续优化该系列化合物提供了理论依据.展开更多
文摘Six novel bis-benzoylphenylurea compounds have been synthesized from available compound chlorothalonil 1(2,4,5,6-tetrachloroisophthalonitrile) in yield of 30%~50%. The synthetic route has advantages of mild reaction conditions and higher yields. All of the bis-benzoylphenylurea compounds were investigated by IR, 1H NMR, FAB-MS and HRMS. Preliminary insecticidal activities of the title compounds have been tested. The results showed the compounds had only weak activity against Mythimna Separata Walker and Culex Pipiens Pallens.
文摘采用比较分子力场分析法(CoMFA)和比较分子相似性指数分析法(CoMSIA),对27个新型双酰基脲类化合物的杀蚊幼虫(Aedes aegypti L.)活性进行三维定量构效关系(3D-QSAR)研究.在CoMFA研究中,考察了网格点步长对统计结果的影响.在CoMSIA研究中,系统考察了各种分子场组合、网格点步长和衰减因子对模型统计结果的影响,发现立体场和氢键供体场的组合得到最佳模型.所建立的CoMFA和CoMSIA模型的非交叉验证相关系数r2值分别为0.828和0.841,并都具有较强的预测能力.CoMFA和CoMSIA模型的三维等值图不仅直观地解释了结构与活性的关系,而且为后续优化该系列化合物提供了理论依据.