Spectroscopic Study on Confirmation of Molecular Structure of Sodium Gualenate

Molecular structure of sodium gualenate was confirmed by IR and UV-absorption spectrometry, 1D(1H, 13C) and 2D (1H-1H COSY, HMQC, HMBC) nuclear magnetic resonance spectroscopy, and mass spectroscopy. All the spectrograms of 1H-NMR and 13C-NMR were attributed to their respective structures and positions in the molecule of sodium gualenate. Mode of vibration of the functional groups corresponding to their IR absorption peaks were discussed. Paths of fragmentation of the main fragment ions in the mass spectrum of sodium gualenate were analyzed in detail. Sodium gualenate was also analyzed by DSC and TG. Based on the results of spectroscopic study, the molecular structure of sodium gualenate was confirmed having its empirical formula C15H17NaO3S·1/2H2O.