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Journal Article

Determination of complex small molecule structures using molecular alignment simulation.

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Zweckstetter,  M.
Research Group of Protein Structure Determination using NMR, MPI for biophysical chemistry, Max Planck Society;

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3189177_Suppl.pdf
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Citation

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, 59(15), 6172-6176. doi:10.1002/anie.202000311.


Cite as: http://hdl.handle.net/21.11116/0000-0005-8C17-4
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.