期刊
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY
卷 9, 期 -, 页码 2940-2949出版社
BEILSTEIN-INSTITUT
DOI: 10.3762/bjoc.9.331
关键词
chemical shift calculations; DFT; NMR spectroscopy; quantitative NOE; stereochemical determination of flexible systems
资金
- University of Salerno
- Ministero dell'Istruzione, dell'Universita e della Ricerca (MIUR)
In this paper the stereostructural investigation of two new oxygenated polyketides, plakilactones G and H, isolated from the marine sponge Plakinastrella mamillaris collected at Fiji Islands, is reported. The stereostructural studies began on plakilactone H by applying an integrated approach of the NOE-based protocol and quantum mechanical calculations of C-13 chemical shifts. In particular, plakilactone H was used as a template to extend the application of NMR-derived interproton distances to a highly flexible molecular system with simultaneous assignment of four non-contiguous stereocenters. Chemical derivatization and quantum mechanical calculations of C-13 on plakilactone G along with a plausible biogenetic interconversion between plakilactone G and plakilactone H allowed us to determine the absolute configuration in this two new oxygenated polyketides.
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