One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters

Autores
Castañar, Laura; García, Manuela Emila; Hellemann, Erich; Nolis, Pau; Gil, Roberto Ricardo; Parella, Teodor
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A novel approach for the fast and efficient structural discrimination of molecules containing multiple stereochemical centers is described. A robust J-resolved HSQC experiment affording highly resolved 1JCH/1TCH splittings along the indirect dimension and homodecoupled 1H signals in the detected dimension is proposed. The experiment enables in situ distinction of both isotropic and anisotropic components of molecules dissolved in compressed PMMA gels, allowing a rapid and direct one-shot determination of accurate residual dipolar coupling constants from a single NMR spectrum.
Fil: Castañar, Laura. Universitat Autònoma de Barcelona; España
Fil: García, Manuela Emila. University Of Carnegie Mellon; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto Multidisciplinario de Biología Vegetal. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Instituto Multidisciplinario de Biología Vegetal; Argentina
Fil: Hellemann, Erich. University Of Carnegie Mellon; Estados Unidos
Fil: Nolis, Pau. Universitat Autònoma de Barcelona; España
Fil: Gil, Roberto Ricardo. University Of Carnegie Mellon; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto Multidisciplinario de Biología Vegetal. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Instituto Multidisciplinario de Biología Vegetal; Argentina
Fil: Parella, Teodor. Universitat Autònoma de Barcelona; España
Materia
Residual Dipolar Couplings
Structural Discrimination
One Shot Measurements
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/35193
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocentersCastañar, LauraGarcía, Manuela EmilaHellemann, ErichNolis, PauGil, Roberto RicardoParella, TeodorResidual Dipolar CouplingsStructural DiscriminationOne Shot Measurementshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A novel approach for the fast and efficient structural discrimination of molecules containing multiple stereochemical centers is described. A robust J-resolved HSQC experiment affording highly resolved 1JCH/1TCH splittings along the indirect dimension and homodecoupled 1H signals in the detected dimension is proposed. The experiment enables in situ distinction of both isotropic and anisotropic components of molecules dissolved in compressed PMMA gels, allowing a rapid and direct one-shot determination of accurate residual dipolar coupling constants from a single NMR spectrum.Fil: Castañar, Laura. Universitat Autònoma de Barcelona; EspañaFil: García, Manuela Emila. University Of Carnegie Mellon; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto Multidisciplinario de Biología Vegetal. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Instituto Multidisciplinario de Biología Vegetal; ArgentinaFil: Hellemann, Erich. University Of Carnegie Mellon; Estados UnidosFil: Nolis, Pau. Universitat Autònoma de Barcelona; EspañaFil: Gil, Roberto Ricardo. University Of Carnegie Mellon; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto Multidisciplinario de Biología Vegetal. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Instituto Multidisciplinario de Biología Vegetal; ArgentinaFil: Parella, Teodor. Universitat Autònoma de Barcelona; EspañaAmerican Chemical Society2016-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/35193Castañar, Laura; García, Manuela Emila; Hellemann, Erich; Nolis, Pau; Gil, Roberto Ricardo; et al.; One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters; American Chemical Society; Journal of Organic Chemistry; 81; 22; 11-2016; 11126-111310022-32631520-6904CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.joc.6b02103info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.joc.6b02103info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:02:48Zoai:ri.conicet.gov.ar:11336/35193instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:02:48.847CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters
title One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters
spellingShingle One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters
Castañar, Laura
Residual Dipolar Couplings
Structural Discrimination
One Shot Measurements
title_short One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters
title_full One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters
title_fullStr One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters
title_full_unstemmed One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters
title_sort One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters
dc.creator.none.fl_str_mv Castañar, Laura
García, Manuela Emila
Hellemann, Erich
Nolis, Pau
Gil, Roberto Ricardo
Parella, Teodor
author Castañar, Laura
author_facet Castañar, Laura
García, Manuela Emila
Hellemann, Erich
Nolis, Pau
Gil, Roberto Ricardo
Parella, Teodor
author_role author
author2 García, Manuela Emila
Hellemann, Erich
Nolis, Pau
Gil, Roberto Ricardo
Parella, Teodor
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Residual Dipolar Couplings
Structural Discrimination
One Shot Measurements
topic Residual Dipolar Couplings
Structural Discrimination
One Shot Measurements
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A novel approach for the fast and efficient structural discrimination of molecules containing multiple stereochemical centers is described. A robust J-resolved HSQC experiment affording highly resolved 1JCH/1TCH splittings along the indirect dimension and homodecoupled 1H signals in the detected dimension is proposed. The experiment enables in situ distinction of both isotropic and anisotropic components of molecules dissolved in compressed PMMA gels, allowing a rapid and direct one-shot determination of accurate residual dipolar coupling constants from a single NMR spectrum.
Fil: Castañar, Laura. Universitat Autònoma de Barcelona; España
Fil: García, Manuela Emila. University Of Carnegie Mellon; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto Multidisciplinario de Biología Vegetal. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Instituto Multidisciplinario de Biología Vegetal; Argentina
Fil: Hellemann, Erich. University Of Carnegie Mellon; Estados Unidos
Fil: Nolis, Pau. Universitat Autònoma de Barcelona; España
Fil: Gil, Roberto Ricardo. University Of Carnegie Mellon; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto Multidisciplinario de Biología Vegetal. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Instituto Multidisciplinario de Biología Vegetal; Argentina
Fil: Parella, Teodor. Universitat Autònoma de Barcelona; España
description A novel approach for the fast and efficient structural discrimination of molecules containing multiple stereochemical centers is described. A robust J-resolved HSQC experiment affording highly resolved 1JCH/1TCH splittings along the indirect dimension and homodecoupled 1H signals in the detected dimension is proposed. The experiment enables in situ distinction of both isotropic and anisotropic components of molecules dissolved in compressed PMMA gels, allowing a rapid and direct one-shot determination of accurate residual dipolar coupling constants from a single NMR spectrum.
publishDate 2016
dc.date.none.fl_str_mv 2016-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/35193
Castañar, Laura; García, Manuela Emila; Hellemann, Erich; Nolis, Pau; Gil, Roberto Ricardo; et al.; One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters; American Chemical Society; Journal of Organic Chemistry; 81; 22; 11-2016; 11126-11131
0022-3263
1520-6904
CONICET Digital
CONICET
url http://hdl.handle.net/11336/35193
identifier_str_mv Castañar, Laura; García, Manuela Emila; Hellemann, Erich; Nolis, Pau; Gil, Roberto Ricardo; et al.; One-shot determination of residual dipolar couplings: application to the structural discrimination of small molecules containing multiple stereocenters; American Chemical Society; Journal of Organic Chemistry; 81; 22; 11-2016; 11126-11131
0022-3263
1520-6904
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.joc.6b02103
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.joc.6b02103
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1846781245213638656
score 12.982451

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