Mostrar el registro sencillo del ítem
dc.contributor.author
Cerda García Rojas, Carlos M.
dc.contributor.author
Catalan, Cesar Atilio Nazareno
dc.contributor.author
Muro, Ana Carolina
dc.contributor.author
Joseph Nathan, Pedro
dc.date.available
2018-08-08T18:55:11Z
dc.date.issued
2008-06
dc.identifier.citation
Cerda García Rojas, Carlos M.; Catalan, Cesar Atilio Nazareno; Muro, Ana Carolina; Joseph Nathan, Pedro; Vibrational circular dichroism of africanane and lippifoliane sesquiterpenes from Lippia integrifolia; American Chemical Society; Journal of Natural Products; 71; 6; 6-2008; 967-971
dc.identifier.issn
0163-3864
dc.identifier.uri
http://hdl.handle.net/11336/54644
dc.description.abstract
The agreement between theoretical and experimental vibrational circular dichroism curves of (4R,9R,10R)-(+)-african-l(5)-ene-2,6-dione (1) and (4R,9S,10R)-lippifoli-l(6)-en-5-one (2), isolated from the widely used plant Lippia integrifolia, allowed the determination of the conformation and absolute configuration of 1 and confirmed both structural features for 2. Molecular modeling of 1 and 2 was carried out by means of a systematic and a Monte Carlo search protocol followed by geometry optimization employing density functional theory calculations with the B3LYP/6-31G(d), B3LYP/ DGDZVP, and/or B3PW91/DGDZVP2 functionals/basis sets. Validation of the minimum energy conformations for both tricyclic substances was achieved by comparison of the experimental and theoretical vicinal 1H-1H NMR coupling constants obtained by DFT-GIAO calculations.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Vibrational Circular Dichroism
dc.subject
Sesquiterpenes
dc.subject
Lippia Integrifolia
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Vibrational circular dichroism of africanane and lippifoliane sesquiterpenes from Lippia integrifolia
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-08-06T14:10:48Z
dc.journal.volume
71
dc.journal.number
6
dc.journal.pagination
967-971
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington D. C.
dc.description.fil
Fil: Cerda García Rojas, Carlos M.. Instituto Politécnico Nacional. Centro de Estudios Avanzados; México
dc.description.fil
Fil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
dc.description.fil
Fil: Muro, Ana Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
dc.description.fil
Fil: Joseph Nathan, Pedro. Instituto Politécnico Nacional. Centro de Estudios Avanzados; México
dc.journal.title
Journal of Natural Products
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/np8000927
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/np8000927
Archivos asociados