RDC 增强的有机溶剂介质中的 NMR 光谱学：对周期性氢键二级结构实验测定的重要性。

RDC enhanced NMR spectroscopy in organic solvent media: the importance for the experimental determination of periodic hydrogen bonded secondary structures.

机构信息

Centre for Nuclear Magnetic Resonance, Indian Institute of Chemical Technology, Hyderabad 500 007, India.

出版信息

J Am Chem Soc. 2009 Nov 4;131(43):15590-1. doi: 10.1021/ja906796v.

PMID:19860476

Abstract

Precise NMR structural determination of distinct hydrogen-bonded secondary folds in unnatural peptides is demonstrated by using residual dipolar couplings (RDCs), measured in organic solvent media. The results show that the conventional constraints, (3)J(HH) and NOE-derived distances alone do not allow the accurate structural elucidation even for rigid foldamers and emphasize the need of RDC-based structure validation and refinement for unnatural peptides in particular and small organic molecules in general.

摘要

本文通过在有机溶剂介质中测量残剩偶极耦合（RDC），展示了如何利用其对非天然肽中氢键二级结构的精确 NMR 结构测定。结果表明，即使对于刚性折叠体，仅使用（3）J（HH）和 NOE 衍生距离等常规约束条件也无法准确阐明结构，这强调了对于非天然肽特别是小分子有机化合物，基于 RDC 的结构验证和细化的必要性。