期刊
MARINE DRUGS
卷 12, 期 1, 页码 176-192出版社
MDPI
DOI: 10.3390/md12010176
关键词
quantum mechanical calculations; nuclear magnetic resonance; chemical shifts; marine toxin; structure determination; stereochemistry
资金
- MINECO [SAF2011-28883-03-01]
- FP7 EU [REGPOT-2012-CT2012-316137-IMBRAIN]
- [KBBE-3-245137-MAREX]
Marine organisms are an increasingly important source of novel metabolites, some of which have already inspired or become new drugs. In addition, many of these molecules show a high degree of novelty from a structural and/or pharmacological point of view. Structure determination is generally achieved by the use of a variety of spectroscopic methods, among which NMR (nuclear magnetic resonance) plays a major role and determination of the stereochemical relationships within every new molecule is generally the most challenging part in structural determination. In this communication, we have chosen okadaic acid as a model compound to perform a computational chemistry study to predict H-1 and C-13 NMR chemical shifts. The effect of two different solvents and conformation on the ability of DFT (density functional theory) calculations to predict the correct stereoisomer has been studied.
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