Configurational Analysis by Residual Dipolar Couplings: Critical Assessment of “Structural Noise” from Thermal Vibrations

The certainty of configurational assignments of natural products based on anisotropic NMR parameters, such as residual dipolar couplings (RDCs), must be amended by estimates on structural noise emerging from thermal vibrations. We show that vibrational analysis significantly affects the error margin...

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Detalles Bibliográficos
Autores principales: Reggelin, Michael, Immel, Stefan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7898695/
https://www.ncbi.nlm.nih.gov/pubmed/33137233
http://dx.doi.org/10.1002/anie.202011081
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author Reggelin, Michael
Immel, Stefan
author_facet Reggelin, Michael
Immel, Stefan
author_sort Reggelin, Michael
collection PubMed
description The certainty of configurational assignments of natural products based on anisotropic NMR parameters, such as residual dipolar couplings (RDCs), must be amended by estimates on structural noise emerging from thermal vibrations. We show that vibrational analysis significantly affects the error margins with which RDCs can be back‐calculated from molecular models, and the implications of thermal motions on the differentiability of diastereomers are derived.
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spelling pubmed-78986952021-03-03 Configurational Analysis by Residual Dipolar Couplings: Critical Assessment of “Structural Noise” from Thermal Vibrations Reggelin, Michael Immel, Stefan Angew Chem Int Ed Engl Communications The certainty of configurational assignments of natural products based on anisotropic NMR parameters, such as residual dipolar couplings (RDCs), must be amended by estimates on structural noise emerging from thermal vibrations. We show that vibrational analysis significantly affects the error margins with which RDCs can be back‐calculated from molecular models, and the implications of thermal motions on the differentiability of diastereomers are derived. John Wiley and Sons Inc. 2020-12-14 2021-02-15 /pmc/articles/PMC7898695/ /pubmed/33137233 http://dx.doi.org/10.1002/anie.202011081 Text en © 2020 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
spellingShingle Communications
Reggelin, Michael
Immel, Stefan
Configurational Analysis by Residual Dipolar Couplings: Critical Assessment of “Structural Noise” from Thermal Vibrations
title Configurational Analysis by Residual Dipolar Couplings: Critical Assessment of “Structural Noise” from Thermal Vibrations
title_full Configurational Analysis by Residual Dipolar Couplings: Critical Assessment of “Structural Noise” from Thermal Vibrations
title_fullStr Configurational Analysis by Residual Dipolar Couplings: Critical Assessment of “Structural Noise” from Thermal Vibrations
title_full_unstemmed Configurational Analysis by Residual Dipolar Couplings: Critical Assessment of “Structural Noise” from Thermal Vibrations
title_short Configurational Analysis by Residual Dipolar Couplings: Critical Assessment of “Structural Noise” from Thermal Vibrations
title_sort configurational analysis by residual dipolar couplings: critical assessment of “structural noise” from thermal vibrations
topic Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7898695/
https://www.ncbi.nlm.nih.gov/pubmed/33137233
http://dx.doi.org/10.1002/anie.202011081
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AT immelstefan configurationalanalysisbyresidualdipolarcouplingscriticalassessmentofstructuralnoisefromthermalvibrations

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