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构象分析通过残基偶极耦合：来自热振动的“结构噪声”的关键性评估。

Configurational Analysis by Residual Dipolar Couplings: Critical Assessment of "Structural Noise" from Thermal Vibrations.

机构信息

Technische Universität Darmstadt, Clemens Schöpf Institut für Organische Chemie und Biochemie, Alarich-Weiss-Strasse 4, 64287, Darmstadt, Germany.

出版信息

Angew Chem Int Ed Engl. 2021 Feb 15;60(7):3412-3416. doi: 10.1002/anie.202011081. Epub 2020 Dec 14.

DOI:10.1002/anie.202011081
PMID:33137233
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7898695/
Abstract

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.

摘要

基于各向异性 NMR 参数（如残余偶极耦合（RDC））确定天然产物的构型分配的确定性必须通过对热振动产生的结构噪声的估计进行修正。我们表明，振动分析会显著影响从分子模型反向计算 RDC 时的误差幅度，并且还推导出了热运动对非对映异构体可区分性的影响。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0173/7898695/8fdbbd8f5aec/ANIE-60-3412-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0173/7898695/6b9fa61ac229/ANIE-60-3412-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0173/7898695/df30c719c0ab/ANIE-60-3412-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0173/7898695/86b52ae071a4/ANIE-60-3412-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0173/7898695/8fdbbd8f5aec/ANIE-60-3412-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0173/7898695/6b9fa61ac229/ANIE-60-3412-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0173/7898695/df30c719c0ab/ANIE-60-3412-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0173/7898695/86b52ae071a4/ANIE-60-3412-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0173/7898695/8fdbbd8f5aec/ANIE-60-3412-g004.jpg

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