Density functional theory calculations of the nuclear magnetic resonance spin-Hamiltonian parameters for two polyamines of prostate tissue: spermidine and spermine

1H nuclear magnetic resonance (NMR) spin-Hamiltonian parameters: chemical shifts delta and spin-spin coupling constants J have been calculated for the two polyamines: spermidine and spermine present in prostate tissue. Molecules in the gas phase as well as in solution in water have been investigated using density functional theory calculations. From calculated delta and J values, NMR spectra have been simulated and compared to the experimental ones we acquired at 400 MHz for each polyamine in solution in D2O. From these comparisons, reliable NMR parameters are proposed for spermidine and spermine, among which the J constants were until now unknown for these two molecules.