Assignment of 1H and 13C NMR spectral data of diastereomeric acetals directly from their mixture by spectral simulation

Herein, an NMR spectral analysis was performed of a mixture diastereomeric acetals synthesized from 2-fluorobenzaldehyde and racemic 4-methylpentan-2-ol. The simulated 1H- 13C-NMR spectra individual diastereomers, as well their superimposed summed spectra, were compared with the obtained experimental spectra. Spin simulation proton signals particularly useful for assignment aromatic part molecules diastereotopic protons methylene groups. isomer data - chemical shifts, coupling constants, HMBC NOESY interactions systematized in appropriate tables schemes.