Your browser doesn't support javascript.
loading
Computation-Assisted Structural Elucidation of Epoxyroussoeone and Epoxyroussoedione Isolated from Roussoella japanensis KT1651.
Honmura, Yuna; Takekawa, Hiroto; Tanaka, Kazuaki; Maeda, Hayato; Nehira, Tatsuo; Hehre, Warren; Hashimoto, Masaru.
Affiliation
  • Honmura Y; †Faculty of Agriculture and Bioscience, Hirosaki University, 3-Bunkyo-cho, Hirosaki, Aomori 036-8561, Japan.
  • Takekawa H; †Faculty of Agriculture and Bioscience, Hirosaki University, 3-Bunkyo-cho, Hirosaki, Aomori 036-8561, Japan.
  • Tanaka K; †Faculty of Agriculture and Bioscience, Hirosaki University, 3-Bunkyo-cho, Hirosaki, Aomori 036-8561, Japan.
  • Maeda H; †Faculty of Agriculture and Bioscience, Hirosaki University, 3-Bunkyo-cho, Hirosaki, Aomori 036-8561, Japan.
  • Nehira T; ‡Graduate School of Integrated Arts and Sciences, Hiroshima University, 1-7-1, Kagamiyama, Higashi-Hiroshima, Hiroshima 739-8521, Japan.
  • Hehre W; §Wavefunction, Inc., 18401 Von Karman Avenue, Suite 370, Irvine, California 92612, United States.
  • Hashimoto M; †Faculty of Agriculture and Bioscience, Hirosaki University, 3-Bunkyo-cho, Hirosaki, Aomori 036-8561, Japan.
J Nat Prod ; 78(7): 1505-10, 2015 Jul 24.
Article in En | MEDLINE | ID: mdl-26110600
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.
Subject(s)
Fulltext
Print
XML
PubMed Links
Search on Google

Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Ascomycota / Epoxy Compounds Country/Region as subject: Asia Language: En Journal: J Nat Prod Year: 2015 Type: Article Affiliation country: Japan
Fulltext
Print
XML
PubMed Links
Search on Google

Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Ascomycota / Epoxy Compounds Country/Region as subject: Asia Language: En Journal: J Nat Prod Year: 2015 Type: Article Affiliation country: Japan