期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 12, 期 21, 页码 5514-5525出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200501583
关键词
density functional calculations; natural products; NMR spectroscopy; structure elucidation
The NMR parameters (H-1 and C-13 chemical shifts and coupling constants) for a series of naturally occurring molecules have been calculated mostly with DFT methods, and their spectra compared with available experimental ones. The comparison includes strychnine as a test case, as well as some examples of recently isolated natural products (corianlactone, daphnipaxinin, boletunone B) featuring unusual and/or crowded structures and, in the case of boletunone B, being the subject of a recent revision. Whenever experimental spectra were obtained in polar solvents, the calculation of NMR parameters was also carried out with the Integral Equation-Formalism Polarizable Continuum Model (IEF-PCM) continuum method. The computed results generally show a good agreement with experiment, as judged not only by statistical parameters but also by visual comparison of line spectra. The origin of the remaining discrepancies is attributed to the incomplete modeling of conformational and specific solvent effects.
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