Ab initio calculations of NMR spin-Hamiltonian parameters for the polyamines of prostate tissue

¹
H nuclear magnetic resonance NMR spin-Hamiltonian parameters: chemical shifts delta and spin-spin coupling constants J have been calculated for the three polyamines: putrescine, spermidine and spermine present in prostate tissue using density functional theory. Molecules in the gas-phase as well as in solution in water were investigated. From calculated delta and J values, NMR spectra were simulated and compared to experimental ones acquired at 400 MHz for each polyamine in solution in D
₂
O. From these comparisons, reliable NMR parameters are proposed for putrescine, spermidine and spermine.