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- Title
Conformational analysis: ³J<sub>HCOC</sub> and ³J<sub>HCCC</sub> Karplus relationships for methylene ¹H nuclei.
- Authors
Grimmer, Craig D.; Slabber, Cathryn A.
- Abstract
NAMFIS (NMR Analysis of Molecular Flexibility In Solution) was applied to 1-[2-(benzyloxy)phenyl]ethanone using quantitative ¹H-¹H NOE distances and ³J proton-carbon coupling constant (CC) restraints for averaged methylene proton ³JHCOC and ³JHCCC pathways H2-³J-X imposed by density functional theory-generated Karplus relationships. Comparison of the NOE-only versus the NOE + CC conformational selections illustrates that the experimentally measured average ³J coupling constants of methylene protons can be used for solution conformational analysis, potentially valuable in the study of small-molecule drugs and natural products which lack the typically studied H1-³J-X Karplus relationships.
- Subjects
CONFORMATIONAL analysis; MOLECULAR rotation; NUCLEAR magnetic resonance; COUPLING constants; HYDROXYACETOPHENONES; DENSITY functional theory
- Publication
Magnetic Resonance in Chemistry, 2015, Vol 53, Issue 8, p590
- ISSN
0749-1581
- Publication type
Article
- DOI
10.1002/mrc.4264