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1.
Teobald Kupka Małgorzata A. Broda Piotr P. Wieczorek 《Magnetic resonance in chemistry : MRC》2020,58(6):584-593
The biologically active alkaloid muscimol is present in fly agaric mushroom (Amanita muscaria), and its structure and action is related to human neurotransmitter γ-aminobutyric acid (GABA). The current study reports on determination of muscimol form present in water solution using multinuclear 1H and 13C nuclear magnetic resonance (NMR) experiments supported by density functional theory molecular modeling. The structures of three forms of free muscimol molecule both in the gas phase and in the presence of water solvent, modeled by polarized continuous model, and nuclear magnetic isotropic shieldings, the corresponding chemical shifts, and indirect spin–spin coupling constants were calculated. Several J-couplings observed in proton and carbon NMR spectra, not available before, are reported. The obtained experimental spectra, supported by theoretical calculations, favor the zwitterion form of muscimol in water. This structure differs from NH isomer, previously determined in dimethyl sulfoxide (DMSO) solution. In addition, positions of signals C3 and C5 are reversed in both solvents. 相似文献
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In vitro and in vivo proton T1 data are reported that demonstrate that the paramagnetic copper-D-penicillamine complex can be applied as a potential contrast agent to magnetic resonance imaging. 相似文献
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The possibilities for the radiochemical assay of potassium in soiid and liquid samples using a plastic well scintillation
crystal or a flow counter are described. Amounts of potassium as small as 1 mg (0.02% of the sample) can be measured. For
the assay the following possibilities are mentioned: using the known value of the total measuring efficiency, using the calibration
curvem
k=f(N), and the mutual comparison of the sample and the standard. Different factors influencing the measurement must be considered.
The optimal conditions for radiometric analysis are suggested.
相似文献
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Teobald Kupka 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》1997,53(14):2649-2658
IR studies were preformed to determine possible transition metal ion binding sites of penicillin. the observed changes in spectral position and shape of characteristic IR bands of cloxacillin in the presence of transition metal ions (both in solutions and in the solid state) indicate formation of M–L complexes with engagement of –COO− and/or –CONH– functional groups. The small shift of νC=O towards higher frequencies rules out direct M–L interaction via β-lactam carbonyl. PM3 calculations on simple model compounds (substituted formamide, cyclic ketones, lactams and substituted monocyclic β-lactams) have been performed. All structures were fully optimized and the calculated bond lengths, angles, heats of formation and C=O stretching frequencies were discussed to determine the β-lactam binding sites and to explain its susceptibility towards nucleophilic attack (hydrolysis in vitro) and biological activity. The relative changes of calculated values were critically compared with available experimental data and same correlation between structural parameters and in vivo activity was shown. 相似文献
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