Boat conformations. Analysis and simulation of the complex 1H NMR spectrum of methyl 2,6:3,4-dianhydro-α-d-altropyranoside Original Research Article

The complex 1H NMR spectrum of methyl 2,6:3,4-dianhydro-α-d-altropyranoside (1) has been analyzed and simulated in detail by using input parameters derived from experimental 1H chemical shifts, long- and short-range coupling constants, spin–lattice relaxation times, and effective, spin–spin relaxation times obtained by trial and error matching of the experimental and simulated spectra. The 13C spin–lattice relaxation times of 1 have also been measured, and along with the 1H1H long- and short-range coupling constants, have been interpreted in terms of the geometry of 1 defined by molecular dynamics with simulated annealing.