Spectroscopic methods and theoretical studies of bromoacetyl substituted derivatives of bile acids

Authors:

• Tomasz Pospieszny,
• Hanna Koenig,
• Iwona Kowalczyk,
• Bogumił Brycki

Abstract

The structure of seven bromoacetyl substituted derivatives of bile acids have been characterized by ¹H MMR, ¹³C NMR, 2D NMR, FT-IR and mass spectrometry (ESI-MS) as well as PM5 semiempirical and B3LYP ab initio methods. Estimation of the pharmacotherapeutic potential has been accomplished for the synthesized compounds on the basis of Prediction of Activity Spectra for Substances (PASS). Bile acids, bromoacetyl substituted derivatives, Prediction of Activity Spectra for Substances, spectroscopic methods, PM5 and B3LYP calculations.