使用各向异性核磁共振测量对复杂分子结构进行明确测定。
Unequivocal determination of complex molecular structures using anisotropic NMR measurements.
作者信息
Liu Yizhou, Saurí Josep, Mevers Emily, Peczuh Mark W, Hiemstra Henk, Clardy Jon, Martin Gary E, Williamson R Thomas
机构信息
Structure Elucidation Group, Process and Analytical Research and Development, Merck & Co., Inc., 2000 Galloping Hill Road, Kenilworth, NJ 07033, USA.
Structure Elucidation Group, Process and Analytical Research and Development, Merck & Co., Inc., 33 Avenue Louis Pasteur, Boston, MA 02115, USA.
出版信息
Science. 2017 Apr 7;356(6333). doi: 10.1126/science.aam5349.
Abstract
Assignment of complex molecular structures from nuclear magnetic resonance (NMR) data can be prone to interpretational mistakes. Residual dipolar couplings and residual chemical shift anisotropy provide a spatial view of the relative orientations between bonds and chemical shielding tensors, respectively, regardless of separation. Consequently, these data constitute a reliable reporter of global structural validity. Anisotropic NMR parameters can be used to evaluate investigators' structure proposals or structures generated by computer-assisted structure elucidation. Application of the method to several complex structure assignment problems shows promising results that signal a potential paradigm shift from conventional NMR data interpretation, which may be of particular utility for compounds not amenable to x-ray crystallography.
摘要
根据核磁共振（NMR）数据确定复杂分子结构容易出现解释错误。残余偶极耦合和残余化学位移各向异性分别提供了键之间相对取向和化学屏蔽张量的空间视图，而不考虑距离。因此，这些数据构成了整体结构有效性的可靠报告。各向异性NMR参数可用于评估研究人员提出的结构方案或计算机辅助结构解析生成的结构。将该方法应用于几个复杂结构确定问题显示出有前景的结果，这标志着可能从传统NMR数据解释发生潜在的范式转变，这对于不适用于X射线晶体学的化合物可能特别有用。
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