1H NMR, 13C NMR and computational studies of novel derivatives of substituted creatinines

Structural and energetic features of the intramolecular interaction of five products of 5-substituted creatinines with acetic anhydride or with (S)-(+)-2-methylbutyric anhydride were investigated using 1H, 13C NMR and DFT calculations. The alpha-cleavage of the CO group with release of hydrogen was observed in MS-ESI spectra during the analysis of the novel compounds. During our experiments, unlike in reference data, we observed an intramolecular hydrogen bond in deuterated chloroform and gas phase of substituted creatinines.