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Structure Elucidation of Bioorganic and Pharmaceutical Compounds by NMR Spectroscopy

High-resolution NMR spectroscopy has become the main tool for structural elucidation of molecules in a liquide phase. NMR is used in organic chemistry and biochemistry, inorganic and physical chemistry, polymer chemistry, photochemistry etc. NMR enables determination the structure of bioorganic and biomolecules (proteins) up to 80 kD, in some cases even more than 100 kD. NMR studies of polymers including measuring of relaxation, spin diffusion and imaging give insight into their dynamics and morphology. Introduction of different substituents in molecule, like fluorine, bromine, etc., as well as isotopic labelling of molecules gives rise to substituent and isotopic effects on NMR spectral parameters (chemical shifts, spin-spin coupling constants and relaxation times), which can be useful in structure determination. In pharmaceutical chemistry C-F spin-spin coupling constants, especially long-range C-F couplings can be of great help since they show conformational dependence. Long-range deuterium istope effects on chemical shifts are also used in structural determination. In addition, mercuration of organic and bioorganic molecules show peculiar effects on chemical shifts, while Hg-C and Hg-H spin-spin coupling constants are also conformational dependent. CP MAS or MAR (cross polarization magic angle spinning / rotation) techniques, in solid state are opening new dimension in bioorganic and pharmaceutical chemistry (polymorphes), as well.

NMR spectroscopy; structure elucidation

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