title: Conformational analysis of small organic molecules using NOE and RDC data: A discussion of strychnine and α-methylene-γ-butyrolactone.
abstract: To understand the properties and/or reactivity of an organic molecule, an understanding of its three-dimensional structure is necessary. Simultaneous determination of configuration and conformation often poses a daunting challenge. Thus, the more information accessible for a given molecule, the better. Additionally to (3)J-couplings, two sources of information, quantitative NOE and more recently also RDCs, are used for conformational analysis by NMR spectroscopy. In this paper, we compare these sources of conformational information in two molecules: the configurationally well-characterized strychnine 1, and the only recently configurationally and conformationally characterized α-methylene-γ-butyrolactone 2. We discuss possible sources of error in the measurement and analysis process, and how to exclude them. By this means, we are able to bolster the previously proposed flexibility for these two molecules.
authors.affiliation: Clemens-Schöpf-Institut für Organische Chemie und Biochemie, Technische Universität Darmstadt, Alarich-Weiss-Strasse 16, 64287 Darmstadt, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Kolmer
authors.affiliation: Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QG, United Kingdom.
authors.forename: Luke J
authors.initials: LJ
authors.lastname: Edwards
authors.affiliation: School of Chemistry, Faculty of Natural and Environmental Sciences, University of Southampton, University Road, Southampton SO17 1BJ, United Kingdom.
authors.forename: Ilya
authors.initials: I
authors.lastname: Kuprov
authors.affiliation: Clemens-Schöpf-Institut für Organische Chemie und Biochemie, Technische Universität Darmstadt, Alarich-Weiss-Strasse 16, 64287 Darmstadt, Germany. Electronic address: cthiele@thielelab.de.
authors.forename: Christina M
authors.initials: CM
authors.lastname: Thiele
keywords: Configuration determination; Conformational analysis; Nuclear Overhauser Effect; Residual Dipolar Couplings; Strychnine