Abstract: The 1H and 13C-NMR of 2,4,6-trimethoxyphenol-1-O-D-glucopyranoside(Compound 1) isolated from Celastrus angulatus (Celastraceae) was calculated theoretically at the both levels HF/6-311+G(2d,p)//B3LYP/6-31G(d) and HF/6-311+G(2d,p)//B3LYP/6-31G(d,p) using the GIAO (gauge-independent atomic orbital) method. Statistical error analysis for theoretically predicted δH and δC values versus those experimentally observed for compound 1 was discussed. The results show that the theoretically predicted δH and δC values of β conformer of compound 1 are more close to the experimentally observed values than α conformer, and the β conformer of compound 1 is more stable than α conformer according to molecular energy theoretically calculated. So compound 1 is assigned to be 2,4,6-trimethoxyphenol-1-O-β-D-glucopyranoside, which is in good consistence with the conclusion deduced by the anomeric proton signal (δH=4.80, J=7.3 Hz) experimentally observed.