GSTDTAP  > 地球科学
DOI10.1126/science.aam5349
Unequivocal determination of complex molecular structures using anisotropic NMR measurements
Liu, Yizhou1; Sauri, Josep2; Mevers, Emily3; Peczuh, Mark W.4; Hiemstra, Henk5; Clardy, Jon3; Martin, Gary E.6; Williamson, R. Thomas6
2017-04-07
发表期刊SCIENCE
ISSN0036-8075
EISSN1095-9203
出版年2017
卷号356期号:6333
文章类型Article
语种英语
国家USA; Netherlands
英文摘要

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.


领域地球科学 ; 气候变化 ; 资源环境
收录类别SCI-E
WOS记录号WOS:000398689100032
WOS关键词RESIDUAL DIPOLAR COUPLINGS ; CHEMICAL-SHIFT ANISOTROPY ; ATOMIC-FORCE MICROSCOPY ; STRUCTURE ELUCIDATION ; STRUCTURE REVISION ; NATURAL-PRODUCTS ; N-ADEQUATE ; LR-HSQMBC ; CONFIGURATION ; ASSIGNMENT
WOS类目Multidisciplinary Sciences
WOS研究方向Science & Technology - Other Topics
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文献类型期刊论文
条目标识符http://119.78.100.173/C666/handle/2XK7JSWQ/195763
专题地球科学
资源环境科学
气候变化
作者单位1.Merck & Co Inc, Struct Elucidat Grp, Proc & Analyt Res & Dev, 2000 Galloping Hill Rd, Kenilworth, NJ 07033 USA;
2.Merck & Co Inc, Struct Elucidat Grp, Proc & Analyt Res & Dev, 33 Ave Louis Pasteur, Boston, MA 02115 USA;
3.Harvard Med Sch, Dept Biol Chem & Mol Pharmacol, 240 Longwood Ave, Boston, MA 02115 USA;
4.Univ Connecticut, Dept Chem, 55 North Eagleville Rd, Storrs, CT 06269 USA;
5.Univ Amsterdam, Vant Hoff Inst Mol Sci, Sci Pk 904, NL-1098 XH Amsterdam, Netherlands;
6.Merck & Co Inc, Struct Elucidat Grp, Proc & Analyt Res & Dev, 126 East Lincoln Ave, Rahway, NJ 07065 USA
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Liu, Yizhou,Sauri, Josep,Mevers, Emily,et al. Unequivocal determination of complex molecular structures using anisotropic NMR measurements[J]. SCIENCE,2017,356(6333).
APA Liu, Yizhou.,Sauri, Josep.,Mevers, Emily.,Peczuh, Mark W..,Hiemstra, Henk.,...&Williamson, R. Thomas.(2017).Unequivocal determination of complex molecular structures using anisotropic NMR measurements.SCIENCE,356(6333).
MLA Liu, Yizhou,et al."Unequivocal determination of complex molecular structures using anisotropic NMR measurements".SCIENCE 356.6333(2017).
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