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通过 NOE 确定质子间距离——在刚性有机分子中具有惊人的准确性和精密度。

Interproton distance determinations by NOE--surprising accuracy and precision in a rigid organic molecule.

机构信息

School of Chemistry, University of Bristol, Cantocks Close, Bristol, BS8 1TS, United Kingdom.

出版信息

Org Biomol Chem. 2011 Jan 7;9(1):177-84. doi: 10.1039/c0ob00479k. Epub 2010 Nov 2.

DOI:10.1039/c0ob00479k
PMID:21042643
Abstract

The accuracy inherent in the measurement of interproton distances in small molecules by nuclear Overhauser enhancement (NOE) and rotational Overhauser enhancement (ROE) methods is investigated with the rigid model compound strychnine. The results suggest that interproton distances can be established with a remarkable level of accuracy, within a few percent of their true values, using a straight-forward data analysis method if experiments are conducted under conditions that support the initial rate approximation. Dealing with deviations from these conditions and other practical issues regarding these measurements are discussed.

摘要

本文通过刚性模型化合物士的宁研究了通过核 Overhauser 增强 (NOE) 和旋转 Overhauser 增强 (ROE) 方法测量小分子中质子间距离的固有精度。结果表明，如果在支持初始速率近似的条件下进行实验，使用简单的数据分析方法可以在几个百分点的误差范围内准确地确定质子间的距离。本文还讨论了处理这些条件的偏差以及这些测量的其他实际问题。

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