1H and 13C NMR Chemical Shift Assignments and Conformational Analysis for the Two Diastereomers of the Vitamin K Epoxide Reductase Inhibitor Brodifacoum

Journal Article · Thu Oct 01 00:00:00 EDT 2009 · Magnetic Resonance in Chemistry, 47(10):897-901

DOI:https://doi.org/10.1002/mrc.2475· OSTI ID:970352

Cort, John R; Cho, Herman M

Proton and 13C NMR chemical shift assignments and 1H-1H scalar couplings for the two diastereomers of the vitamin K epoxide reductase (VKOR) inhibitor brodifacoum have been determined from acetone solutions containing both diastereomers. Data were obtained from homo- and heteronuclear correlation spectra acquired at 1H frequencies of 750 and 900 MHz over a 268-303 K temperature range. Conformations inferred from scalar coupling and 1-D NOE measurements exhibit large differences between the diastereomers. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 970352
• Report Number(s): PNNL-SA-65819; 32717; 400904120
• Journal Information: Magnetic Resonance in Chemistry, 47(10):897-901, Journal Name: Magnetic Resonance in Chemistry, 47(10):897-901 Journal Issue: 10 Vol. 47; ISSN 0749-1581; ISSN MRCHEG
• Country of Publication: United States
• Language: English

Related Subjects

59 BASIC BIOLOGICAL SCIENCES
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
ACETONE
CHEMICAL SHIFT
EPOXIDES
Environmental Molecular Sciences Laboratory
OXIDOREDUCTASES
PROTONS
SCALARS
SPECTRA
VITAMIN K