从量子药理学的角度，对嘧啶（硫）醚类化合物的电子结构进行了量子化学研究．结果表明，在高活性分子的嘧啶环周围存在一个大的电负性区域，其除草活性与杂环部分的电荷转移能力有关．在上述结果的基础上，设计并合成了一类结构新颖的除草剂．生测结果表明，所设计的化合物具有很好的除草活性，其中化合物ｂ的ｐＩＣ５０达到７以上． From the quantum pharmacology point of view, the electronic structure of pyrimidine (thio) ethers has been studied by quantum chemistry. The results show that there is a large electronegativity region around the pyrimidine ring of the highly active molecule, and its herbicidal activity is related to the charge transfer ability of the heterocyclic moiety. Based on the above results, a series of novel herbicides were designed and synthesized. Bioassay results show that the designed compounds have good herbicidal activities, in which compound p has a pIC50 of over 7.