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[Research Article] Unequivocal determination of complex molecular structures using anisotropic NMR measurements

ScienceNOW - Fetched: April 6th, 2017, 4:00pm UTC

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. Authors: Yizhou Liu, Josep Saurí, Emily Mevers, Mark W. Peczuh, Henk Hiemstra, Jon Clardy, Gary E. Martin, R. Thomas Williamson

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