Pseudorotational analysis of 4-thiohexofuranose derivatives from 1H-1H coupling constants

On the basis of Altona's empirical generalization of the Karplus equation, an expression of 3JH,H as function of pseudorotation parameters for five-membered rings, was deduced. The resulting equation was parametrized by means of molecular mechanics calculations for tetrahydrofuran and tetrahydr...

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Detalles Bibliográficos
Publicado: 1990
Materias:
sugar
article
drug structure
nuclear magnetic resonance
thermodynamics
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00404020_v46_n24_p8019_Cicero
http://hdl.handle.net/20.500.12110/paper_00404020_v46_n24_p8019_Cicero
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00404020_v46_n24_p8019_Cicero
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spelling paper:paper_00404020_v46_n24_p8019_Cicero2023-06-08T15:04:10Z Pseudorotational analysis of 4-thiohexofuranose derivatives from 1H-1H coupling constants sugar article drug structure nuclear magnetic resonance thermodynamics On the basis of Altona's empirical generalization of the Karplus equation, an expression of 3JH,H as function of pseudorotation parameters for five-membered rings, was deduced. The resulting equation was parametrized by means of molecular mechanics calculations for tetrahydrofuran and tetrahydrothiophene. Estimation of 3JH,H for the full pseudorotational itinerary was made. From the best fit between calculated and measured 3JH,H values the preferred conformation of those rings may be established. The procedure was applied for the conformational analysis of 4-thiohexofuranose derivatives, having α and β, D-galacto and D- manno, and α-D-talo configurations. © 1990. 1990 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00404020_v46_n24_p8019_Cicero http://hdl.handle.net/20.500.12110/paper_00404020_v46_n24_p8019_Cicero
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic sugar
article
drug structure
nuclear magnetic resonance
thermodynamics
spellingShingle sugar
article
drug structure
nuclear magnetic resonance
thermodynamics
Pseudorotational analysis of 4-thiohexofuranose derivatives from 1H-1H coupling constants
topic_facet sugar
article
drug structure
nuclear magnetic resonance
thermodynamics
description On the basis of Altona's empirical generalization of the Karplus equation, an expression of 3JH,H as function of pseudorotation parameters for five-membered rings, was deduced. The resulting equation was parametrized by means of molecular mechanics calculations for tetrahydrofuran and tetrahydrothiophene. Estimation of 3JH,H for the full pseudorotational itinerary was made. From the best fit between calculated and measured 3JH,H values the preferred conformation of those rings may be established. The procedure was applied for the conformational analysis of 4-thiohexofuranose derivatives, having α and β, D-galacto and D- manno, and α-D-talo configurations. © 1990.
title Pseudorotational analysis of 4-thiohexofuranose derivatives from 1H-1H coupling constants
title_short Pseudorotational analysis of 4-thiohexofuranose derivatives from 1H-1H coupling constants
title_full Pseudorotational analysis of 4-thiohexofuranose derivatives from 1H-1H coupling constants
title_fullStr Pseudorotational analysis of 4-thiohexofuranose derivatives from 1H-1H coupling constants
title_full_unstemmed Pseudorotational analysis of 4-thiohexofuranose derivatives from 1H-1H coupling constants
title_sort pseudorotational analysis of 4-thiohexofuranose derivatives from 1h-1h coupling constants
publishDate 1990
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00404020_v46_n24_p8019_Cicero
http://hdl.handle.net/20.500.12110/paper_00404020_v46_n24_p8019_Cicero
_version_ 1768543647918194688

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