RRC ID 41069
著者 Honmura Y, Takekawa H, Tanaka K, Maeda H, Nehira T, Hehre W, Hashimoto M.
タイトル Computation-Assisted Structural Elucidation of Epoxyroussoeone and Epoxyroussoedione Isolated from Roussoella japanensis KT1651.
ジャーナル J Nat Prod
Abstract The structures of epoxyroussoenone (1) and epoxyroussoedione (3) isolated from a culture broth of Roussoella japanensis KT1651 were determined. Although NMR spectra provided insufficient structural information, computation of the theoretical chemical shifts with DFT EDF2/6-31G* enabled us to elucidate not only the planar structure, but also the relative configuration. Their ECD (electric circular dichroism) spectra suggested the absolute configurations, which were confirmed with time-dependent DFT calculations employing BHandHLYP/TZVP. The ECD calculations for other stereoisomers yielded obviously different spectral profiles, thus confirming the relative structures of 1 and 3.
巻・号 78(7)
ページ 1505-10
公開日 2015-7-24
DOI 10.1021/np500924n
PMID 26110600
MeSH Ascomycota / chemistry* Epoxy Compounds / chemistry* Epoxy Compounds / isolation & purification* Epoxy Compounds / pharmacology Fungi / drug effects Japan Models, Molecular Molecular Conformation Molecular Structure Nuclear Magnetic Resonance, Biomolecular Stereoisomerism
IF 3.782
引用数 12
WOS 分野 PLANT SCIENCES CHEMISTRY, MEDICINAL PHARMACOLOGY & PHARMACY
リソース情報
一般微生物 JCM 13126