Total assignment and structure in solution of tetrandrine by NMR spectroscopy and molecular modelling |
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| Authors: | Thevand André Stanculescu Ioana Mandravel Cristina Woisel Patrice Surpateanu Gheorghe |
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| Affiliation: | UMR 6633, Spectrométries et Dynamique Moléculaire, Université de Provence, Campus de Saint-Jér?me, Case 252, F13397 Marseille 20, France. |
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| Abstract: | High-resolution 1- and 2D NMR spectra of tetrandrine and molecular modelling were employed to characterise its structure in solution. Complete and unambiguous assignment of all proton and carbon resonance signals is reported. Scalar couplings were determined from dihedral angles with the Karplus equation. Inter-proton distances were evaluated from NOE correlation peaks. Comparison of simulated and X-ray conformations of tetrandrine reveals only small differences. |
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