Conformational evaluation and detailed 1H and 13C NMR assignments of flavoxate, a urinary tract antispasmodic agent.
J Pharm Biomed Anal
; 41(2): 603-9, 2006 May 03.
Article
em En
| MEDLINE
| ID: mdl-16426792
1H and 13C NMR chemical shift assignments for the urinary tract antispasmodic flavoxate (1) and flavoxate hydrochloride (2) were obtained from one- and two-dimensional measurements. A Monte Carlo random search using molecular mechanics, followed by geometry optimization of each minimum energy structure employing DFT calculations at the B3LYP/6-31G* level, and a Boltzmann analysis of the total energies, provided accurate molecular models which describe the conformational behavior of flavoxate (1). The electron density surfaces for the global minimum and the second minimum conformers 1a and 1b of this L-type Ca2+ channel inhibitor were calculated. The presence of both conformers in solution was demonstrated in full agreement with 2D NOESY data and NOE difference spectroscopy.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Parassimpatolíticos
/
Espectroscopia de Ressonância Magnética
/
Flavoxato
Tipo de estudo:
Health_economic_evaluation
Idioma:
En
Revista:
J Pharm Biomed Anal
Ano de publicação:
2006
Tipo de documento:
Article
País de afiliação:
México
País de publicação:
Reino Unido