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DOI | 10.1126/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 |
ISSN | 0036-8075 |
EISSN | 1095-9203 |
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 |
URL | 查看原文 |
引用统计 | |
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 |
推荐引用方式 GB/T 7714 | 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). |
条目包含的文件 | 条目无相关文件。 |
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