Synthesis, QSAR Study and Optimization of Propiophenone Oxime Derivatives

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	Synthesis, QSAR Study and Optimization of Propiophenone Oxime Derivatives
	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)
刊名	Chin. J. Chem.
	2009
卷号	27 期号:1 页码:33-42
ISSN号	1001-604X
其他题名	苯丙酮肟醚类化合物合成、构效研究和结构优化
通讯作者	袁莉萍 ; 姚建华
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.
学科主题	计算机化学与化学信息学
收录类别	SCI
原文出处	http://dx.doi.org/10.1002/cjoc.200990023
语种	英语
WOS记录号	WOS:000264039400007
公开日期	2013-03-11
内容类型	期刊论文
源URL	[http://202.127.28.38/handle/331003/23734]
专题	上海有机化学研究所_计算机化学与化学信息学研究室
推荐引用方式 GB/T 7714	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.
APA	陈亮.,黄迎.,谢微.,曹瑾.,倪长春.,...&姚建华.(2009).Synthesis, QSAR Study and Optimization of Propiophenone Oxime Derivatives.Chin. J. Chem.,27(1),33-42.
MLA	陈亮,et al."Synthesis, QSAR Study and Optimization of Propiophenone Oxime Derivatives".Chin. J. Chem. 27.1(2009):33-42.