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题名: Assignment of the Absolute Configuration of Concentricolide - Absolute Configuration Determination of Its Bioactive Analogs Using DFT Methods
作者: Ren, Jie2; Jiang, Ju-Xing2, 3; Li, Liang-Bo2, 3; Liao, Tou-Geng2, 3; Tian, Ren-Rong1; Chen, Xu-lin1; Jiang, Si-Ping4; Pittman, Charles U., Jr.5; Zhu, Hua-Jie2
刊名: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
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)
出版日期: 2009-08-01
期号: 23, 页码:3987-3991
DOI标识: 10.1002/ejoc.200900422
语种: 英语
收录类别: SCI ; IC
学科分类: Chemistry, Organic
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/5076
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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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

Recommended Citation:
Ren, J; Jiang, JX; Li, LB; Liao, TG; Tian, RR; Chen, XL; Jiang, SP; Pittman, CU; Zhu, HJ.Assignment of the Absolute Configuration of Concentricolide - Absolute Configuration Determination of Its Bioactive Analogs Using DFT Methods,EUROPEAN JOURNAL OF ORGANIC CHEMISTRY,2009,(23):3987-3991
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