Theoretical and experimental investigation of 1H, 13C NMR and nJ(C, H) coupling constants for 2-substituted derivatives of diphenylpyraline

Diphenylpyraline is used to medicinal chemistry. The H1 antihistaminic agent diphenylpyraline and its 2-substituted derivatives are in general antimycobacterial potency. NMR spectroscopy has an enormous potential for investigating conformations and configurations in medicinal organic compounds. In this study, theoretical proton coupled and decoupled NMR spectra (13C and 1H) for 2-substituted derivatives of diphenylpyraline have been investigated using DFT/B3LYP method. Comparison between the experimental and the theoretical results indicates that the results of the density functional B3LYP method are able to provide satisfactory results for predicting NMR properties.Diphenylpyraline is used to medicinal chemistry. The H1 antihistaminic agent diphenylpyraline and its 2-substituted derivatives are in general antimycobacterial potency. NMR spectroscopy has an enormous potential for investigating conformations and configurations in medicinal organic compounds. In this study, theoretical proton coupled and decoupled NMR spectra (13C and 1H) for 2-substituted derivatives of diphenylpyraline have been investigated using DFT/B3LYP method. Comparison between the experimental and the theoretical results indicates that the results of the density functional B3LYP method are able to provide satisfactory results for predicting NMR properties.