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化学学报
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化学学报 ›› 1998, Vol. 56 ›› Issue (8): 729-735.    下一篇

研究论文

以ALS为靶标的新型除草剂的分子设计、合成及生物活性研究Ⅳ: 1, 2, 4-三唑并[1, 5-a]嘧啶-2-磺酰胺的晶体结构、量子化学及构效关系研究

杨光富;刘华银;杨华铮;杨秀凤   

  1. 南开大学;元素有机化学国家重点实验室;南开大学元素有机化学研究所
  • 发布日期:1998-08-15

Design, syntheses and biological activity of novel herbicides targeted ALSⅣ: Studies on the crystal structure, quantum chemistry and structure-activity relationship of 1, 2, 4-triazolo[1, 5-a] pyrimidine-2-sulfonamides compounds

YANG GUANGFU;LIU HUAYIN;YANG HUAZHENG;YANG XIUFENG   

  • Published:1998-08-15

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在测定了具有不同活性1, 2, 4-三唑并[1, 5-a]嘧啶-2-磺酰胺类除草剂的晶体结构基础上, 采用半经验AM1方法对十种标题化合物进行了量子化学计算, 从空间构象及电子结构的角度探讨了该类除草剂的构效关系。发现三唑并嘧啶环可能是这类除草剂主要的活性部位, 其空间取向及供电子能力直接影响化合物的除草活性。

关键词: 药理学, 生物活性, 晶体结构, 量子化学, 构效关系, 电子结构, 环状结构, 嘧啶胺 P, 活性部位, 酰胺类除草剂

On the basis of determining the crystal structure of three kinds of the title compounds displaying different herbicidal activities, semi-empirical AM1 method was applied to study the electronic structure of herbicidal 1, 2, 4-triazolo[1, 5-a] pyrimidine-2-sulfonamides compounds. At the same time, the structure-activity relationships of this kind of herbicides were also discussed in view of conformation and electronic structure. The results indicate that 1, 2, 4-triazolo[1, 5-a] pyrimidinyl moiety might be an important active site, of which the potency of electric charge translocation has a great influence on the herbicidal activity of this kind of compounds.

Key words: PHARMACODYNAMICS, BIOLOGICAL ACTIVITY, CRYSTAL STRUCTURE, QUANTUM CHEMISTRY, STRUCTURE ACTIVITY RELATIONSHIP, ELECTRONIC STRUCTURE, RING STRUCTURE, PYRIMIDINAMINE P, ACTIVE SITE, ACETAMIDE-GROUP HERBICIDES

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