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Determination of tautomeric preference of fenobam in solution by high-resolution NMR spectroscopy

Xuming Sha,Shaodong Chen,Xiaojing Zheng,Xin Ye,Hailu Zhang,Shaohua Huang

In this work, tautomeric preference of fenobam in solution was investigated by homonuclear and heteronuclear solution nuclear magnetic resonance (NMR) spectroscopy. 1 H– 1 H nuclear Overhauser effect spectroscopy (NOESY) spectrum revealed that fenobam in liquid state exists exclusively in one of the two possible tautomeric structures, which was confirmed by 1 H– 13 C HSQC and heteronuclear multiple bond correlation (HMBC) spectra. Moreover, difference between the two tautomeric structures was studied by theoretical calculations, which further proved the result obtained by the NMR experiments.