Determination of the barrier to CN bond rotation in captopril: Application of reference deconvolution to line‐shape analysis

Abstract

13C NMR wasanalysis the experimental data were treated by reference deconvolution, using a small amount of labelled acetonitrile as reference, before processing. It was found that the deconvolution process significantly improved the reliability of the analysis.

Combined use of complete lineshape analysis of 1D spectra subjected to reference deconvolution and linear prediction, 2D-EXSY spectra and a double fitting method for the study of chemical exchange. Application to an eight-site exchange system

“…Reference deconvolution was applied earlier by Green to determine C-N bond rotation in captopril. 15 …”

Direct calculation of interconversion barriers in dynamic chromatography and electrophoresis: Isomerization of captopril

“…The importance of proline in directing the secondary structure of proteins is the lacking amide proton which allows proline to participate in hydrogen bonding. The cis-trans isomerization of captopril has been previously studied by NMR [5][6][7] and solid-state Fourier transform-infrared (FT-IR) microspectroscopy [8]. It has also been shown that binding to the ACE occurs only in the trans conformation [6].…”

Reference Deconvolution in the Frequency Domain

“…From the form of this reference signal in the experimental spectrum, a correction function is derived and then applied to the whole spectrum. Since its first application to NMR difference spectroscopy in 1977 (1), reference deconvolution has found widespread use in different branches of high-resolution NMR (2)(3)(4), in particular NOE difference measurements (5), 2D NMR experiments (6) including pulsed-field-gradient methods (7), and dynamic NMR spectroscopy with total band shape analysis (8).…”