Carbon-13 Fourier transform nuclear magnetic resonance and CNDO/2 studies of some biogenic amines

Abstract

A conformational study is reported for some biogenic amines where the experimental ¹³C chemical shifts are compared with those calculated from CNDO/2 eigenvectors using Karplus and Pople theory. The results obtained show good overall agreement.

On the basis of an analysis of the J_CH coupling constants, some structural considerations are obtained, while a detailed titration curve study for all the carbon atoms of dopamine gives the percentage of the C₃—OH and C₄—OH deprotonations.