期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 56, 期 13, 页码 3660-3664出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201612454
关键词
residual dipolar couplings; small molecules; NMR spectroscopy; stereochemistry; structural elucidation
资金
- FACEPE [APQ-0507-1.06/15]
- NSF [CHE-0130903, CHE-1039870, CHE-1111684]
An enhanced computer-assisted procedure for the determination of the relative configuration of natural products, which starts from the molecular formula and uses a combination of conventional 1D and 2D NMR spectra, and residual dipolar couplings (RDCs), is reported. Having already the data acquired (1D/2D NMR and RDCs), the procedure begins with the determination of the molecular constitution using standard computer-assisted structure elucidation (CASE) and is followed by fully automated determination of relative configuration through RDC analysis. In the case of moderately flexible molecules the simplest data-explaining conformational model is selected by the use of the Akaike information criterion.
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