Reference-free NOE NMR analysis,Chemical Science

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Reference-free NOE NMR analysis
Chemical Science ( IF 7.6 ) Pub Date : 2020-08-31 , DOI: 10.1039/d0sc02970j
Martin R. M. Koos _{1,

2,

3,

4} , Karl H. G. Schulz _{1,

2,

3,

4} , Roberto R. Gil _{1,

2,

3,

4}

Affiliation

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.

中文翻译：

无参NOE NMR分析

NMR中的核过载效应（NOE）方法是小分子3D结构分析的重要工具。定量NOE方法通常依赖于参考距离，参考距离必须在频谱上分开并且并不总是可用。在这里，我们提出了一种不需要参考距离的评估和3D结构选择的新方法，而是利用了通过分子力学优化的结构，即使没有适当参考基团的分子也可以进行NOE评估。

更新日期：2020-09-23

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