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学科主题: 计算机化学与化学信息学
题名: Synthesis, QSAR Study and Optimization of Propiophenone Oxime Derivatives
其他题名: 苯丙酮肟醚类化合物合成、构效研究和结构优化
作者: Chen L(陈亮) ; Huang Y(黄迎) ; Xie W(谢微) ; Cao J(曹瑾) ; Ni ZC(倪长春) ; Shen Z(沈宙) ; Li XL(栗秀丽) ; Zhang YB(张一宾) ; Shen TX(沈天翔) ; Yu F(俞飞) ; Liu B(刘斌) ; Yuan LP(袁莉萍) ; Yao JH(姚建华)
通讯作者: 袁莉萍 ; 姚建华
刊名: Chin. J. Chem.
发表日期: 2009
卷: 27, 期:1, 页:33-42
收录类别: SCI
部门归属: 上海农药所; 上海有机所
英文摘要: A method combining chemical and biological experiments and computer-aided molecular design was used to optimize lead compounds with inhibiting activity against Sphaerotheca fuliginea. 44 propiophenone 7 e oxime derivatives were synthesized by 3-amino-1-arylpropan-1-one oxime and halohydrocarbon. The results of biological test showed that most of these compounds had inhibiting activity against Sphaerotheca fuliginea. QSAR study was done based on the experimental data of the 44 compounds. CoMFA (r(ev)(2), S and are 0.577, 0.258 and 0.962, respectively) and CoMSIA (r(ev)(2), S and r(2) are 0.583. 0.343 and 0.932 respectively) models were contributed and employed to design three new lead compounds whose prediction carcinogenic and mutagenic toxicities show impossibility. The performances of the two models are satisfied because the test results showed that their prediction activity and observed activity are corresponding.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000264039400007
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/23734
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
Chen L,Huang Y,Xie W,et al. Synthesis, QSAR Study and Optimization of Propiophenone Oxime Derivatives[J]. Chin. J. Chem.,2009,27(1):33-42.
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