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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1998年第8期729-735,共7页
Acta Chimica Sinica
基金
国家自然科学基金(29472056)
关键词
三唑并
嘧啶磺酰胺
除草剂
晶体结构
活性
ALS
triazolopyrimidinesulfonamides
herbicides
crystal
structure
quantum
pharmacology
structure - activity relationships
