2007
DOI: 10.1002/mrc.1971
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A quantitative application of the J‐based configuration analysis method to a flexible small molecule

Abstract: An example of the use of the J-based configuration analysis method to determine relative stereochemistry of a small molecule related to reboxetine is described. This study was complicated by the fact that the molecule did not exhibit J-couplings and NOEs consistent with a single conformation, but rather an ensemble average. A quantitative fitting procedure using predicted couplings and NOEs from all possible conformers was used. This gave a clear indication of the stereochemistry, and the populations of the co… Show more

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Cited by 6 publications
(1 citation statement)
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“…NMR is the experimental tool of choice to explore conformational properties, especially of flexible small molecules in solution [55][56][57] . Interpretation of NMRderived structural parameters in combination with molecular modeling usually offers a view of the accessible conformations to ligands.…”
Section: Determination Of Solution Conformations Of the Uncomplexed Lmentioning
confidence: 99%
“…NMR is the experimental tool of choice to explore conformational properties, especially of flexible small molecules in solution [55][56][57] . Interpretation of NMRderived structural parameters in combination with molecular modeling usually offers a view of the accessible conformations to ligands.…”
Section: Determination Of Solution Conformations Of the Uncomplexed Lmentioning
confidence: 99%