| 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 |
