Computer‐Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings

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. Couplings therapy: A procedure for the determination of the relative configuration of natural products, starting from the molecular formula and using a combination of conventional 1D and 2D NMR spectra and residual dipolar couplings (RDCs), is reported. The procedure determines first the molecular constitution using standard computer‐assisted structure elucidation (CASE) and then the relative configuration through RDC analysis.