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通过嘧啶甲酰氯与取代的苄胺肟反应得到一系列结构新颖的5-嘧啶基-1,2,4-噁二唑类化合物,并对其结构进行了表征,培养并测定了化合物5a的晶体结构;将目标化合物晶体结构对接到靶酶酵母乙酰辅酶A羧化酶(ACCase)的活性位点,发现目标化合物与复合物晶体中的禾草灵分子的构象及结合模式相似;初步生物活性测试表明部分化合物具有较好的除草活性.
A series of novel 5-pyrimidinyl-1,2,4-oxadiazoles were obtained by reaction of pyrimidinecarbonyl chloride with substituted benzylamine oxime. The structures of the compounds were characterized and the crystal of compound 5a Structure. The crystal structure of the target compound was docked to the active site of the target enzyme acetyl CoA carboxylase (ACCase), and the conformation and the binding mode of the molecule of the grass compound in the target compound were found to be similar. The preliminary bioassay Some compounds showed good herbicidal activity.