Erigeroside was extracted from Satureja khuzistanica Jamzad (Marzeh Khuzistani in Persian, family of lamiaceae), and 1H, 13C, 13C{ 1H}, 1H– 1H COSY, HMQC and J-HMBC were obtained to identify this compound and determine a complete set of J-coupling constants ( 1 J C–H, 2 J C–H, 3 J C–H and 3 J H–H) values within the exocyclic hydroxymethyl group (CH 2OH) and anomeric center. In parallel, density functional theory (DFT) using B3LYP functional and split-valance 6-311++G** basis set has been used to optimized the structures and conformers of erigeroside. In all calculations solvent effects were considered using a polarized continuum (overlapping spheres) model (PCM). The dependencies of 1 J, 2 J and 3 J involving 1H and 13C on the C 5′–C 6′ ( ω), C 6′–O 6′ ( θ) and C 1′–O 1′ ( φ) torsion angles in erigeroside were computed using DFT method. Complete hyper surfaces for 1 J C1′,H1′, 2 J C5′,H6′R, 2 J C5′,H6′S, 2 J C6′,H5′, 3 J C4′,H6′R, 3 J C4′,H6′S and 2 J H6′R–H5′S as well as 3 J H5′,H6′R were obtained and used to derive Karplus equations to correlate these couplings to ω, θ and φ. These calculated J-couplings are in agreement with experimental values. These results confirm the reliability of DFT calculated coupling constants in aqueous solution.