STUDY ON THE UTILIZATION OF NMR SOFTWARE APPLICATIONS IN CHEMICAL STRUCTURE DETERMINATION

Abstract

 Nowadays, many nuclear magnetic resonance (NMR) spectrum prediction programs are being used worldwide. The use of these programs helps make chemical structure determination more efficient. However, in order to apply these NMR spectrum prediction programs effectively in chemical structure elucidation, it is necessary to evaluate their reliability. In this paper, two NMR spectrum prediction programs, MestNMR and

AcdNMR, were evaluated for their reliability by comparing their results with experimental 13C-NMR and 1H-NMR data of 17 flavonoid structures. The results showed that both programs produce NMR spectral predictions close to the experimental spectra, however, AcdNMR is more reliable and can be used in research for the structural elucidation of flavonoids.