P-88 理論計算による^2J_<C,H>を用いたアミノ糖の立体配座解析(ポスター発表の部)

概要

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The latest study on our NMR analysis of various saccharides shows that the ^2J_<C4,H5> value on the pyranosyl ring of N-acetyl-α-galactosamine (GalNAc) is not agree with either value of α-galactose (Gal) and α-galactosamine (GalN). To elucidate the origin of the large differences among them, we have perfomed conformational analyses of these amino saccharides and the derivatives by using CONFLEX conformation searches and theoretical NMR predictions of the Density Functional Theory (DFT) calculations. A lot of stable conformers of GalN and GalNAc found by CONFLEX conformation search were subjected to optimizations with various theoretical levels including solvent eflects. Finally, we found that thermodynamically averaged ^2J_<C,H> values based on the Boltzmann law using their theoretical conformation energies at B3PW91/6-311+G(2d,p) level were in good agreement with the observed ones within 1.3 Hz RMS difference.
天然有機化合物討論会の論文
2007-08-24