各向异性
核磁共振波谱
分子
灵敏度(控制系统)
核磁共振谱数据库
二维核磁共振波谱
化学
核磁共振
谱线
材料科学
物理
有机化学
光学
天文
电子工程
工程类
作者
Yizhou Liu,Josep Saurí,Emily Mevers,Mark W. Peczuh,Henk Hiemstra,Jon Clardy,Gary E. Martin,R. Thomas Williamson
出处
期刊:Science
[American Association for the Advancement of Science (AAAS)]
日期:2017-04-06
卷期号:356 (6333)
被引量:143
标识
DOI:10.1126/science.aam5349
摘要
Picking structures out of a lineup Pharmaceutical research relies critically on determining the correct structures of numerous complex molecules. When well-ordered crystals are not available for x-ray analysis, nuclear magnetic resonance (NMR) spectroscopy is the most common structure-elucidation method. However, sometimes it is hard to distinguish isomers with similar spectra. Liu et al. showcase a protocol that combines computer modeling with anisotropic NMR data acquired using gel-aligned samples. Because of its uniform sensitivity to relative bond orientations across the whole molecular framework, the method overcomes common pitfalls that can lead to invalid structure assignments. Science , this issue p. eaam5349
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