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Issue 44, 2006
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An NMR strategy for obtaining multiple conformational constraints for 15N–13C spin-pair labelled organic solids

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Abstract

This work demonstrates a solid-state NMR strategy for extracting multiple interatomic distance and angle constraints from moderately complex solid organic compounds containing a single 13C label and a single 15N label. It is shown that the constraints obtained for the compound cimetidine, with the labels placed at positions directed by the standard synthetic route, are sufficient to provide reliable estimates of 5 of the 8 torsional degrees of freedom in the molecule and are consistent with a molecular conformation close to that determined by crystallography. This strategy will be useful for determining the conformations of sparsely-labelled small molecules in motionally restrained environments, such as within the binding sites of membrane-embedded receptors.

Graphical abstract: An NMR strategy for obtaining multiple conformational constraints for 15N–13C spin-pair labelled organic solids

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Article information


Submitted
13 Jul 2006
Accepted
25 Sep 2006
First published
10 Oct 2006

Phys. Chem. Chem. Phys., 2006,8, 5223-5228
Article type
Paper

An NMR strategy for obtaining multiple conformational constraints for 15N–13C spin-pair labelled organic solids

J. Madine and D. A. Middleton, Phys. Chem. Chem. Phys., 2006, 8, 5223
DOI: 10.1039/B610014G

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