Application of theoretically computed chemical shifts to structure determination of novel heterocyclic compounds

Combined use of 2D NMR correlation methods (1H–13C and 1H–15N 2D HMBC) and the DFT-GIAO chemical shift calculations allows unequivocal determination of structure for novel quinoxaline. Such interplay of experiment and theory is really reliable and convenient way for structure elucidation of complex heterocycles.