Assignment of the Absolute Configuration of Concentricolide - Absolute Configuration Determination of Its Bioactive Analogs Using DFT Methods

CORC > 昆明植物研究所 > 中国科学院昆明植物研究所 > 植物化学与西部植物资源持续利用国家重点实验室

	Assignment of the Absolute Configuration of Concentricolide - Absolute Configuration Determination of Its Bioactive Analogs Using DFT Methods
	Ren, Jie 2; Jiang, Ju-Xing 2,3; Li, Liang-Bo 2,3; Liao, Tou-Geng 2,3; Tian, Ren-Rong 1; Chen, Xu-lin 1; Jiang, Si-Ping 4; Pittman, Charles U., Jr.5; Zhu, Hua-Jie 2
刊名	EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
	2009-08-01
期号	23 页码:3987-3991
关键词	Configuration determination Biological activity Density functional calculations Chirality Circular dichroism
英文摘要	The configuration of concentricolide was assigned as (S). The configuration of its three analogs, which have anti-HIV-1 activity, were predicted by optical rotation values obtained by the B3LYP/aug-cc-pVDZ//B3LYP/6-31+G(d) and B3LYP/aug-cc-pVDZ//MP2/6-311+G(d) methods. The two methods predict very close optical rotation magnitudes for all three chiral analogs of concentricolide. The two methods were applied in optical rotation predictions for seven other concentricolide analogs. Circular dichroism calculations were performed for four of the seven analogs at the B3LYP/aug-cc-pVDZ level. ((C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
学科主题	Chemistry, Organic
类目[WOS]	Chemistry, Organic
研究领域[WOS]	Chemistry
关键词[WOS]	VIBRATIONAL CIRCULAR-DICHROISM ; DENSITY-FUNCTIONAL THEORY ; COUPLED-CLUSTER CALCULATIONS ; OPTICAL-ROTATORY DISPERSION ; 1ST ENANTIOMERICALLY PURE ; AB-INITIO CALCULATION ; ENANTIOSELECTIVE ADDITION ; AROMATIC-ALDEHYDES ; CHIRAL MOLECULES ; CARBONYL-COMPOUNDS
收录类别	SCI ; IC
语种	英语
WOS记录号	WOS:000269103600022
公开日期	2012-04-05
内容类型	期刊论文
源URL	[http://ir.kib.ac.cn/handle/151853/5076]
专题	昆明植物研究所_植物化学与西部植物资源持续利用国家重点实验室
作者单位	1.CAS, Wuhan Inst Virol, State Key Lab Virol, Wuhan 430071, Peoples R China 2.Chinese Acad Sci, Organ Synth & Nat Prod Lab, State Key Lab Phytochem & Plant Resources W China, Kunming Inst Bot, Kunming 650204, Peoples R China 3.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China 4.Tibetan Plateau Inst Biol, Tibet 850001, Peoples R China 5.Mississippi State Univ, Dept Chem, Mississippi State, MS 39762 USA
推荐引用方式 GB/T 7714	Ren, Jie,Jiang, Ju-Xing,Li, Liang-Bo,et al. Assignment of the Absolute Configuration of Concentricolide - Absolute Configuration Determination of Its Bioactive Analogs Using DFT Methods[J]. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY,2009(23):3987-3991.
APA	Ren, Jie.,Jiang, Ju-Xing.,Li, Liang-Bo.,Liao, Tou-Geng.,Tian, Ren-Rong.,...&Zhu, Hua-Jie.(2009).Assignment of the Absolute Configuration of Concentricolide - Absolute Configuration Determination of Its Bioactive Analogs Using DFT Methods.EUROPEAN JOURNAL OF ORGANIC CHEMISTRY(23),3987-3991.
MLA	Ren, Jie,et al."Assignment of the Absolute Configuration of Concentricolide - Absolute Configuration Determination of Its Bioactive Analogs Using DFT Methods".EUROPEAN JOURNAL OF ORGANIC CHEMISTRY .23(2009):3987-3991.