1H and 13C NMR spectra and solution structures of novel derivatives of 5-substituted creatinines.

Five creatinine derivatives were prepared by the treatment of creatinine with activated carbon and appropriate alcohol (1-4), or ammonia solution (5). Product structures were determined by 1H and 13C NMR spectroscopy in solution, including 2D HSQC and HMBC experiments. Then, the proton and carbon chemical shifts for these compounds were calculated using GIAO-DFT [B3LYP/6-311G(2d,p)] method and the Gaussian 03W program and furthermore for 1 and 5 using polarizable continuum model (PCM).