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- Title
Computer-Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings.
- Authors
Troche‐Pesqueira, Eduardo; Anklin, Clemens; Gil, Roberto R.; Navarro‐Vázquez, Armando
- Abstract
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.
- Subjects
COMPUTER-aided design software; NUCLEAR magnetic resonance; COUPLING reactions (Chemistry); X-ray spectra; COORDINATE covalent bond
- Publication
Angewandte Chemie, 2017, Vol 129, Issue 13, p3714
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201612454