Correlation between the NMR Chemical Shifts and Thiolate Protonation Constants of Cysteamine, Homocysteine, and Penicillamine

1H and 13C NMR measurements were carried out to explore anticipated correlations between chemical shifts versus thiolate basicities redox potentials of cysteamine, homocysteine, penicillamine, their homodisulfides. All analyzed statistically evaluated. The closest correlation was observed for the αCH nuclei concerning data. Since neither site-specific nor can be directly measured by any means in peptides proteins containing several thiol and/or disulfide units, these data provide a simple method predictive power estimate aforementioned physicochemical parameters analogous sulfur-containing moieties related biopolymers.