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Conformational analysis of small organic molecules using NOE and RDC data: A discussion of strychnine and a-methylene-y-butyrolactone

Conformational analysis of small organic molecules using NOE and RDC data: A discussion of strychnine and a-methylene-y-butyrolactone
Conformational analysis of small organic molecules using NOE and RDC data: A discussion of strychnine and a-methylene-y-butyrolactone
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 ?-methylene-?-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.
101-109
Kolmer, Andreas
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Edwards, Luke J.
fc858f09-2669-4a26-9b25-6a00364954cd
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Thiele, Christina M.
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Kolmer, Andreas
d9a6c3b1-52c1-427a-8070-6e8bb87b7416
Edwards, Luke J.
fc858f09-2669-4a26-9b25-6a00364954cd
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Thiele, Christina M.
78f9080f-1ec6-4b05-8b9e-be04b4b71699

Kolmer, Andreas, Edwards, Luke J., Kuprov, Ilya and Thiele, Christina M. (2015) Conformational analysis of small organic molecules using NOE and RDC data: A discussion of strychnine and a-methylene-y-butyrolactone. Journal of Magnetic Resonance, 261, 101-109. (doi:10.1016/j.jmr.2015.10.007). (PMID:26556179)

Record type: Article

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 ?-methylene-?-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.

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e-pub ahead of print date: 26 October 2015
Published date: December 2015
Organisations: Computational Systems Chemistry, Magnetic Resonance

Identifiers

Local EPrints ID: 395548
URI: https://eprints.soton.ac.uk/id/eprint/395548
PURE UUID: 6e6b54d4-6405-4aff-8f94-55218efccfef
ORCID for Ilya Kuprov: ORCID iD orcid.org/0000-0003-0430-2682

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Date deposited: 01 Jun 2016 08:22
Last modified: 20 Jul 2019 00:42

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Contributors

Author: Andreas Kolmer
Author: Luke J. Edwards
Author: Ilya Kuprov ORCID iD
Author: Christina M. Thiele

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