. 2021 Oct 9;26(20):6092. doi: 10.3390/molecules26206092

Table 2.

Calculated ¹³C chemical shifts fitting with the experimental data of compounds 1 and 2 following STS protocol.

Exptl.	1				Exptl.	2
Exptl.	1a	dev	1b	dev	Exptl.	2a	dev	2b	dev
171.5	169.08	2.42	169.41	2.09	167.6	166.27	1.33	166.58	1.02
89.3	87.98	1.32	88.47	0.83	87.2	87.86	0.66	88.21	1.01
100.4	103.67	3.27	102.82	2.42	104.5	103.97	0.53	103.25	1.25
163.3	159.66	3.64	159.94	3.36	164.1	160.75	3.35	161.08	3.02
111.1	108.95	2.15	108.95	2.15	118	119.44	1.44	119.51	1.51
155.1	155.49	0.39	155.69	0.59	157.5	157.92	0.42	158.15	0.65
70.9	72.32	1.42	71.78	0.88	70.5	71.59	1.09	71.06	0.56
16.1	15.42	0.68	15.64	0.46	17.9	16.63	1.27	16.75	1.15
21.6	20.84	0.76	21.63	0.03	23.6	21.54	2.06	22.41	1.19
6.4	5.80	0.60	5.39	1.01	9	10.31	1.31	9.99	0.99
151.2	154.90	3.70	154.78	3.58	153.6	154.37	0.77	154.10	0.50
103.2	105.98	2.78	105.61	2.41	107.8	111.73	3.93	111.45	3.65
					61.7	60.63	1.07	60.46	1.24
	MAE ^a	1.93	MAE ^a	1.65		MAE ^a	1.48	MAE ^a	1.37
	RMS ^b	2.26	RMS ^b	2.00		RMS ^b	1.79	RMS ^b	1.63
	P_mean	19.63%	P_mean	27.76%		P_mean	26.40%	P_mean	32.40%
	P_rel	1.54%	P_rel	98.46%		P_rel	6.51%	P_rel	93.49%

^a mean absolute error; ^b root mean square.