Journal
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
Volume 2009, Issue 23, Pages 3987-3991Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejoc.200900422
Keywords
Configuration determination; Biological activity; Density functional calculations; Chirality; Circular dichroism
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Funding
- National Natural Science Foundation of China [30770235, 30873141]
- Chinese Academic of Sciences (CAS) [YZ-06-01]
- 973 Program [2009CB522304]
- Key State Laboratory of Virology of Wuhan [2007014]
- Key State Laboratory of Phytochemistry and Plant Resources in West China of Kunming Institute of Botany
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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)
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