Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 19, Issue 44, Pages 14989-14997Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201202509
Keywords
conformation analysis; anti-obesity drugs; NMR spectroscopy; residual dipolar couplings
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Funding
- NSF [CHE-0130903, CHE-1039870, CHE-1111684]
- Ministerio de Ciencia e Innovacion
- Spanish institutions Xunta de Galicia/FEDER [2009/071]
- Ministerio de Ciencia e Innovacion/FEDER [CTQ2011-28831]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1111684] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1039870] Funding Source: National Science Foundation
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The conformational state of 8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride (lorcaserin) in water has been determined on the basis of one-bond and long-range C-H residual dipolar coupling (RDC) data along with DFT computations and (3)J(HH) coupling-constant analysis. According to this analysis, lorcaserin exists as a conformational equilibrium of two crown-chair forms, of which the preferred conformation has the methyl group in an equatorial orientation.
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