苯乙酮肟醚类化合物的合成及基于定量构效关系研究的分子设计  

Synthesis and Molecular Design of Acetophenone Oxime Derivatives Based on Quantitative Structure-Activity Relationship

作　　者：陈亮[1] 姚建华[2] 袁莉萍[1] 曹瑾[1] 黄迎[2] 谢微[2] 倪长春[1] 沈宙[1] 栗秀丽[1] 张一宾[1] 

机构地区：[1]上海市农药研究所,上海200032 [2]中国科学院上海有机化学研究所,上海200032

出　　处：《化学学报》2007年第22期2583-2591,共9页Acta Chimica Sinica

基　　金：中国科学技术部(No.2003CB114400);国家自然科学基金(No.20473112)资助项目.

摘　　要：由于肟醚结构的特殊性质,因而很多农药和医药化合物中包含该结构.介绍苯乙酮肟醚类化合物的合成、瓜类白粉病抑制活性的定量构效关系(QSAR)研究以及基于QSAR研究结果的新化合物设计、合成和生测,尝试了农药先导合理设计流程在具有瓜类白粉病抑制活性的苯乙酮肟醚类化合物设计中的应用.初步的结果显示,介绍的工作模式既充分利用了原来的工作基础,又降低了失败的风险、污染和成本.Synthesis, quantitative structure-activity relationship （QSAR） study of inhibiting activity against Sphaerotheca fuliginea and molecular design of acetophenone oxime derivatives based on quantitative structure-activity relationship were performed. The results of biological test showed that the observed inhibiting activity against Sphaerotheca fuliginea of the new compounds corresponded to the predicted. The reasonable design flow of lead compounds was applied to molecular design of acetophenone oxime derivatives which have inhibiting activity against Sphaerotheca fuliginea. The primary results showed that the model introduced in this paper not only used the most of finished work, but also decreased failing risk, consumption and pollution in development of new compounds.

关 键 词：瓜类白粉病 抑制活性 QSAR 苯乙酮肟醚类化合物 

分 类 号：O621.2[理学—有机化学]