摘要
应用系统构象搜索及分子动力学模拟方法,研究了新型超高效、"对环境友好"的除草剂1-(4-甲基嘧啶-2-基)-3-(2-硝基苯磺酰)脲分子在常态以及溶液中的构象特征。在极性溶剂水形成的溶液中,分子呈现伸展形和卷曲形,而在非极性溶剂CCl4形成的溶液中则只呈现伸展形。通过计算协同旋转的各势能面,得到不同构象相互转换所需克服的能垒为21kJ/mol。分子在溶液中很容易转换到活性构象与乙酰乳酸合成酶作用。
The behavior of 1-(4-Methylpyrimidine-2-yl)-3-(2-nitrobenesulfonyl)urea (I) in (aqueous) solution was studied by means of molecular dynamics simulation method. The structure activity relationship of the molecule of this new ultra-low dosage and environmental benign (herbicide) was discussed: while in aqueous solution, its molecule has both stretching and curling conformation while in non-polar as CCl_4 solvent, it has stretching conformation. The internal (rotation) energy barrier in aqueous solution of (I) was calculated to be 20.6 kJ/mol, which (indicated) of conformations of (I) in aqueous solution could be inter changeable.
出处
《农药学学报》
CAS
CSCD
2004年第1期71-73,共3页
Chinese Journal of Pesticide Science
基金
国家863农业与生物技术项目(批准号:2001AA235011B)
天南大联合研究项目"功能药物的分子工程研究"资助课题.
关键词
磺酰脲
溶液
构象
能垒
sulfonylurea
solvent
conformation
energy barrier
