Reference-free NOE NMR analysis

被引：15

作者：

Koos, Martin R. M. ^{[1
]}

Schulz, Karl H. G. ^{[1
]}

Gil, Roberto R. ^{[1
]}

机构：

[1] Carnegie Mellon Univ, Dept Chem, 4400 Fifth Ave, Pittsburgh, PA 15213 USA

来源：

CHEMICAL SCIENCE | 2020年 / 11卷 / 36期

关键词：

3D STRUCTURE ELUCIDATION; STEREOCHEMICAL DETERMINATION; CROSS-RELAXATION; NUCLEAR; DISCOVERY; TAXOL; POLARIZATION; SPECTROSCOPY; DISTANCES; CONSTANTS;

D O I：

10.1039/d0sc02970j

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Nuclear Overhauser Effect (NOE) methods in NMR are an important tool for 3D structural analysis of small molecules. Quantitative NOE methods conventionally rely on reference distances, known distances that have to be spectrally separated and are not always available. Here we present a new method for evaluation and 3D structure selection that does not require a reference distance, instead utilizing structures optimized by molecular mechanics, enabling NOE evaluation even on molecules without suitable reference groups.

引用

页码：9930 / 9936

页数：7

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