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  Determination of relative configuration from residual chemical shift anisotropy.

Nath, N., Schmidt, M., Gil, R. B., Williamson, R. T., Martin, G. E., Navarro-Vázquez, A., et al. (2016). Determination of relative configuration from residual chemical shift anisotropy. Journal of the American Chemical Society, 138(30), 9548-9556. doi:10.1021/jacs.6b04082.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-34E4-3 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-34E8-C
Genre: Journal Article

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2338146.pdf (Publisher version), 3MB
 
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Nath, N.1, Author              
Schmidt, M.1, Author              
Gil, R. B., Author
Williamson, R. T., Author
Martin, G. E., Author
Navarro-Vázquez, A., Author
Griesinger, C.1, Author              
Liu, Y., Author
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1Department of NMR Based Structural Biology, MPI for Biophysical Chemistry, Max Planck Society, ou_578567              

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 Abstract: Determination of relative configuration is frequently a rate-limiting step in the characterization of small organic molecules. Solution NMR-based nuclear Overhauser effect and scalar J-coupling constants can provide useful spatial information but often fail when stereocenters are separated by more than 4-5 Å. Residual dipolar couplings (RDCs) can provide a means of assigning relative configuration without limits of distance between stereocenters. However, sensitivity limits their application. Chemical shift is the most readily measured NMR parameter, and partial molecular alignment can reveal the anisotropic component of the chemical shift tensor, manifested as residual chemical shift anisotropy (RCSA). Hence, (13)C RCSAs provide information on the relative orientations of specific structural moieties including nonprotonated carbons and can be used for stereochemical assignment. Herein, we present two robust and sensitive methods to accurately measure and apply (13)C RCSAs for stereochemical assignment. The complementary techniques are demonstrated with five molecules representing differing structural classes.

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Language(s): eng - English
 Dates: 2016-06-132016-08-03
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/jacs.6b04082
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Title: Journal of the American Chemical Society
Source Genre: Journal
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Pages: - Volume / Issue: 138 (30) Sequence Number: - Start / End Page: 9548 - 9556 Identifier: -