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Computer‐Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings
Author(s) -
TrochePesqueira Eduardo,
Anklin Clemens,
Gil Roberto R.,
NavarroVázquez Armando
Publication year - 2017
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201612454
Subject(s) - akaike information criterion , residual dipolar coupling , residual , chemistry , computational chemistry , molecule , dipole , nuclear magnetic resonance spectroscopy , stereochemistry , computer science , algorithm , organic chemistry , machine learning
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.