English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/34984
Share/Impact:
Statistics
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:

DC FieldValueLanguage
dc.contributor.authorJimeno, M. Luisa-
dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorCano, Carolina-
dc.contributor.authorJagerovic, Nadine-
dc.contributor.authorGoya, Pilar-
dc.contributor.authorElguero, José-
dc.contributor.authorFoces-Foces, Concepción-
dc.date.accessioned2011-04-27T08:55:10Z-
dc.date.available2011-04-27T08:55:10Z-
dc.date.issued2003-
dc.identifier.citationChemical and Pharmaceutical Bulletin 51(8) : 929—934 (2003)es_ES
dc.identifier.issn0009-2363-
dc.identifier.urihttp://hdl.handle.net/10261/34984-
dc.description.abstractThe oxalate salts and free bases of fentanyl and N-[1-(2-phenylethyl)-4-piperidyl]-N-(1-phenyl-4- pyrazolyl)propanamide, a new lead compound for long-acting analgesia, have been characterized by 1H- and 13C- NMR spectroscopy. The crystal structure of the hydrochloride of N-[1-(2-phenylethyl)-4-piperidyl]-N-(1-phenyl- 4-pyrazolyl)propanamide monohydrate has been determined. Two centrosymmetrically related cations, joined through C(phenyl)-H…p contacts, encapsulate a large void that contains pairs of anions and bridged water molecules into a zero-dimensional (0D) supramolecular motif. The cations are linked to this framework via N1H…Cl contacts. GIAO/B3LYP calculations have been carried out to compare the experimental 13C chemical shifts with the absolute shieldings thus calculated. The protonation of both molecules takes place on the piperi- dine ring (axial protonation), as has been verified both in the solid state (X-ray) and in solution (NMR).es_ES
dc.description.sponsorshipThis work was supported by Grants BQU-2000- 0868, BQU-2000-0906, and SAF-00-114-C02-01 from the Spanish DGICYT.es_ES
dc.language.isoenges_ES
dc.publisherPharmaceutical Society of Japanes_ES
dc.rightsclosedAccesses_ES
dc.subjectpyrazolees_ES
dc.subjectAnalgesiaes_ES
dc.subjectfentanyles_ES
dc.subjectcrystal structurees_ES
dc.subjectGIAOes_ES
dc.subjectB3LYPes_ES
dc.titleFentanyl and its analogue N-(1-phenylpyrazol-3-yl)-N-[1-(2-phenylethyl)-4-piperidyl]propanamide: H-1- and C-13-NMR spectroscopy, X-ray crystallography, and theoretical calculationses_ES
dc.typeartículoes_ES
dc.description.peerreviewedPeer reviewedes_ES
Appears in Collections:(CENQUIOR) Artículos
(IQM) Artículos
Files in This Item:
There are no files associated with this item.
Show simple item record
 


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.