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- Title
Conformational Analysis of the Anti-obesity Drug Lorcaserin in Water: How To Take Advantage of Long-Range Residual Dipolar Couplings.
- Authors
Trigo‐Mouriño, Pablo; de la Fuente, M. Carmen; Gil, Roberto R.; Sánchez‐Pedregal, Víctor M.; Navarro‐Vázquez, Armando
- Abstract
The conformational state of 8-chloro-1-methyl-2,3,4,5-tetrahydro-1 H-3-benzazepine hydrochloride (lorcaserin) in water has been determined on the basis of one-bond and long-range CH residual dipolar coupling (RDC) data along with DFT computations and 3 JHH 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.
- Subjects
MOLECULAR rotation; NUTRITION disorders; CONFORMATIONAL analysis; METHYL groups; BODY weight; ANTIOBESITY agents
- Publication
Chemistry - A European Journal, 2013, Vol 19, Issue 44, p14989
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.201202509