Accuracy in determining interproton distances using Nuclear Overhauser Effect data from a flexible molecule

The determination of accurate NOE-derived interproton distances and confirmation/prediction of relative populations in multi-conformer, flexible small molecules was investigated with the model compound 4-propylaniline. The low accuracy assumed for semi-quantitative NOE distance restraints is typically taken to suggest that large numbers of constraints need to be used in the dynamical analysis of flexible molecules, and this requires, for example, the measurement and Karplus-type analysis of scalar coupling constants (3JCH and 3JHH). Herein we demonstrate that, contrary to this common perception, NOE measurements alone are accurate enough to establish interproton distances, and hence conformational detail, in flexible molecules to within a few percent of their ensemble-averaged values, hence reducing the demand for additional restraints in such dynamic analyses.

• Publication year

  2011

• Venue

  Beilstein Journal of Organic Chemistry

• Publication date

  2011-02-01

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.3762/bjoc.7.20PMID 21448257PMCID 3063066
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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