Determination of Complex Small‐Molecule Structures Using Molecular Alignment Simulation
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 the structural assignment of organic molecules, but it relies on the 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‐l‐glutamate). The technique facilitates reliable determination of the correct stereoisomer and enables unequivocal, rapid determination of complex molecular structures from extremely sparse NMR data.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Determination of Complex Small‐Molecule Structures Using Molecular Alignment Simulation ; volume:59 ; number:15 ; year:2020 ; pages:6172-6176 ; extent:5
Angewandte Chemie / International edition. International edition ; 59, Heft 15 (2020), 6172-6176 (gesamt 5)
- Creator
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Ibáñez de Opakua, Alain
Klama, Frederik
Ndukwe, Ikenna E.
Martin, Gary E.
Williamson, R. Thomas
Zweckstetter, Markus
- DOI
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10.1002/anie.202000311
- URN
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urn:nbn:de:101:1-2022062114442072378514
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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15.08.2025, 7:22 AM CEST
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Associated
- Ibáñez de Opakua, Alain
- Klama, Frederik
- Ndukwe, Ikenna E.
- Martin, Gary E.
- Williamson, R. Thomas
- Zweckstetter, Markus
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