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  Determination of complex small molecule structures using molecular alignment simulation.

de Opakua, A. I., Klama, F., Ndukwe, I. E., Martin, G. E., Williamson, T. R., & Zweckstetter, M. (2020). Determination of complex small molecule structures using molecular alignment simulation. Angewandte Chemie International Edition, (in press). doi:10.1002/anie.202000311.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-8C17-4 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-8C1B-0
Genre: Journal Article

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3189177_Suppl.pdf (Supplementary material), 2MB
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 Creators:
de Opakua, A. I., Author
Klama, F., Author
Ndukwe, I. E., Author
Martin, G. E., Author
Williamson, T. R., Author
Zweckstetter, M.1, Author              
Affiliations:
1Research Group of Protein Structure Determination using NMR, MPI for biophysical chemistry, Max Planck Society, ou_578571              

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Free keywords: NMR; configuration; stereochemistry
 Abstract: Correct structural assignment of small molecules and natural products is critical for drug discovery and organic chemistry. Anisotropy-based NMR spectroscopy is a powerful tool for structural assignment of organic molecules, but relies on utilization of a medium that disrupts the isotropic motion of molecules in organic solvents. Here, we establish a quantitative correlation between the atomic structure of the alignment medium, the molecular structure of the small molecule and molecule-specific anisotropic NMR parameters. The quantitative correlation uses an accurate three-dimensional molecular alignment model that predicts residual dipolar couplings of small molecules aligned by poly( γ -benzyl-ʟ-glutamate). The technique facilitates reliable determination of the correct stereoisomer and enables unequivocal, rapid determination of complex molecular structures from extremely sparse NMR data.

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Language(s): eng - English
 Dates: 2020-01-23
 Publication Status: Published online
 Pages: -
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 Rev. Method: Peer
 Identifiers: DOI: 10.1002/anie.202000311
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Title: Angewandte Chemie International Edition
Source Genre: Journal
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