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  

Design, Sytheses and Biological Activity of Novel Herbicides Targeted ALS Ⅳ. Studies on The Crystal Structure, Quantum Chemistry and Structure - Activity Relationship of 1,2,4- Triazolo [ 1,5 - a ]pyrimidine - 2 - sulfonamides Compounds

作　　者：杨光富 刘华银[1] 杨华铮[1] 杨秀凤[1] 

机构地区：[1]南开大学元素有机化学国家重点实验室元素有机化学研究所,天津300071

出　　处：《化学学报》1998年第8期729-735,共7页Acta Chimica Sinica

基　　金：国家自然科学基金(29472056)

摘　　要：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.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.

关 键 词：三唑并 嘧啶磺酰胺 除草剂 晶体结构 活性 ALS 

分 类 号：TQ457.29[化学工程—农药化工]