The structure of four kinds of curcumin analogues was optimized at the level of B3LYP/6-31G(d,p), under which the stability was verified by means of vibration analysis. Moreover, NMR spectra of curcumin analogues compounds were studied at the level of B3LYP/6-311G(d,p) by GIAO method. The results show that the structure of four kinds of compounds, a larger conjugated system, has good planarity. Because of introducing hydroxyl and methoxy, the compound-B/C/D-C3, C4 and compoud-A and compound-D-C5 have greater δ value. δ value of compound-A-C4. C6 is relatively smaller, and δ value of C3 is relatively larger. In the conjugated carbonyl compounds, compared with the acetaldehyde δ value (201 ppm), carbonyl C13 δ value(183 ppm) decreases relatively, C11, 15(α-carbon) δ value(122 ppm) decreases relatively, and C9,17(β-carbon) δ value(145 ppm) increases relatively. Finally, the correlation between experimental δ value and theoretical δ value of the 1H NMR was analyzed through the linear regression method. Results show that they have good correlation, and the experimental values coincide with the theoretical values.