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Sildenafil citrate data bundle Open Access

A combination of solid-state NMR techniques, including 13C/1H correlation, 2H magic-angle spinning NMR and first principles calculation are employed to characterise the role of water in different hydration states of sildenafil citrate. The 13C spectrum is fully assigned for the first time and direct correlations made with respect to the crystal structure. 2H magic-angle spinning NMR is demonstrated to be a powerful tool for the study of dynamic and exchange processes in complex hydrate systems, allowing the behaviour at multiple solvate sites to be characterised without the need for expensive and selective labelling. Use of the 2H double-quantum frequency allows resolution of the different sites and, consequently, data fitting to determine rates of spin-diffusion between the different sites. The water is shown to be highly dynamic, undergoing C2 rotation, with chemical exchange between different water molecules and also with the host structure. The methods adopted are applicable to the investigation of an extensive range of hydration types found in pharmaceutical drug substances.

Descriptions

Resource type
Dataset
Contributors
Data collector: Hodgkinson, Paul 1
Contact person: Hodgkinson, Paul 1
Creator: Hodgkinson, Paul 1
1 Durham University, UK
Funder
Engineering and Physical Sciences Research Council
Research methods
Other description
Keyword
Solid-state NMR
pharmacetical API
hydrate
Subject
Nuclear magnetic resonance spectroscopy
Pharmaceutical chemistry
Location
Language
English
Cited in
doi:10.1039/c5ce02234g
Identifier
doi:10.15128/rf55z7713
ark:/32150/rf55z7713
Rights
Creative Commons Attribution 4.0 International (CC BY)

Publisher
Durham University
Date Created
7/1/2016

File Details

Depositor
P. Hodgkinson
Date Uploaded
Date Modified
26 July 2016, 14:07:36
Audit Status
passing
Characterization
File format: vnd.oasis.opendocument.text (OpenDocument Text)
Mime type: application/vnd.oasis.opendocument.text
File size: 17675438
Last modified: 2016:01:07 18:06:19+00:00
Filename: SildenafilCitrate_data.zip
Original checksum: 5009ff94f9ab56eb053f792a0f54285d
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