Complete resonance assignment of a pharmaceutical drug at natural isotopic abundance from DNP-Enhanced solid-state NMR

Complete resonance assignment of a pharmaceutical drug at natural isotopic abundance from DNP-Enhanced solid-state NMR

Solid-state dynamic nuclear polarization enhanced magic angle spinning (DNP-MAS) NMR measurements coupled with density functional theory (DFT) calculations enable the full resonance assignment of a complex pharmaceutical drug molecule without the need for isotopic enrichment. DNP dramatically enhanc...

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Bibliographic Details
Main Authors: Aussenac, F. (Author), Baias, M. (Author), Gkoura, L. (Author), Mathew, R. (Author), Rosay, M. (Author), Sergeyev, I.V (Author)
Format: Article
Language:English
Published: Elsevier B.V. 2022
Subjects:
Active pharmaceutical ingredients
Active pharmaceuticals ingredients
Complete resonance
Density functional theory
Dynamic nuclear polarization
Dynamic nuclear polarization (DNP)
Isotopes
Isotopic abundances
Light polarization
Magic angle spinning
Molecules
NMR crystallography
Nuclear magnetic resonance spectroscopy
Pharmaceutical drugs
Resonance assignments
Sitagliptin
Solid-state NMR spectroscopy
Spin polarization
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