title: Computer-Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings.
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.
authors.affiliation: Departamento de Química Orgánica, Universidade de Vigo, 36310, Vigo, Spain.
authors.forename: Eduardo
authors.initials: E
authors.lastname: Troche-Pesqueira
authors.affiliation: Bruker BioSpin Corp., 15 Fortune Dr., Billerica, MA, 01821, USA.
authors.forename: Clemens
authors.initials: C
authors.lastname: Anklin
authors.affiliation: Department of Chemistry, Carnegie Mellon University, 4400 Fifth Ave, Pittsburgh, PA, 15213, USA.
authors.forename: Roberto R
authors.initials: RR
authors.lastname: Gil
authors.affiliation: Departamento de Química Fundamental, CCEN, Universidade Federal de Pernambuco, Brazil.|Departamento de Química Orgánica, Universidade de Vigo, 36310, Vigo, Spain.
authors.forename: Armando
authors.identifier: 0000-0003-4364-516X
authors.initials: A
authors.lastname: Navarro-Vázquez
keywords: NMR spectroscopy; residual dipolar couplings; small molecules; stereochemistry; structural elucidation