Structure of indazole N1-oxide derivatives studied by X-ray, theoretical methods, 1H, 13C, 15N NMR and EI/MS

摘要: Abstract A series of indazole N1-oxide derivatives has been spectroscopically studied in solution using 1H, 13C, and 15N NMR based on pulsed field gradient selected PFG 1H X (X = 13C 15N) gHMQC gHMBC experiments. Some indazoles were prepared a new methodology to compare its spectral structural data with the parent compounds. The 13C resonances carbon 3 7a demonstrate N-oxide push-electron capability. N-oxide, nitrogen 1, are near 30 ppm more shielded than corresponding values heterocycle (deoxygenated form). Moreover, structures one unambiguously confirmed by X-ray crystallography. solid state contrasted theoretical ones obtained vacuo at different calculus level. aromaticity was analyzing H coupling constants indazole’s aromatic hydrogens measuring C distances state. fragmentation that takes place EI/MS gathered for all general pattern analyzed.