DFT Calculations and Molecular Docking Studies on a Chromene Derivative

Table 3

Calculated ¹H-NMR and ¹³C-NMR chemical shifts (δ (ppm)) based on the TMS B3LYP/6 311+G(2d,p) GIAO reference compared with the experimental results.

^1H	B3LYP	Exp^a	^13C	B3LYP	Exp^a
H18	7.95	7.90	C7	163.41	159.96
H28	7.70	7.69	C2	161.78	158.39
H14	7.66	7.47	C10	161.35	153.82
H12	7.46	7.47	C20	158.51	152.53
H30	7.45	7.31	C26	150.82	143.74
H16	7.39	7.31	C13	137.15	133.33
H32	7.37	7.27	C27	136.21	128.94
H34	7.36	7.27	C29	133.74	128.94
H36	7.14	7.27	C33	133.57	128.04
H22	4.38	7.43	C31	132.54	128.04
H5	4.28	4.45	C35	131.87	127.54
H23	3.79	7.43	C15	127.83	125.08
			C17	126.15	122.89
			C11	121.73	119.67
			C24	120.62	116.96
			C19	118.08	113.35
			C6	110.77	104.39
			C3	68.47	58.38
			C4	43.19	37.37

^aValues are taken from [16].