TABLE 4.

¹H NMR chemical shifts calculated with DU8+^a

Position	Wu et al 1H δ, ppm13	3 δ, ppm	Δ(3-reported), ppm	4 δ, ppm	Δ(4-reported), ppm	5 δ, ppm	Δ(5-reported), ppm	6 δ, ppm	Δ(6-reported), ppm
1
2
3	4.48	4.74	0.26	4.73	0.25	4.77	0.29	4.70	0.22
4
5	2.97	2.51	−0.46	3.15	0.18	2.51	−0.46	3.15	0.18
6α	2.58	2.71	0.13	2.56	−0.02	2.72	0.14	2.57	−0.01
6β	2.98	3.03	0.05	2.93	−0.05	3.03	0.05	2.95	−0.03
7
8
9
10
11α	3.10	3.23	0.13	3.23	0.13	3.18	0.08	3.19	0.09
11β	3.20	3.17	−0.03	3.19	−0.01	3.24	0.04	3.24	0.04
12α	1.87	1.83	−0.04	1.84	−0.03	1.82	−0.05	1.80	−0.07
12β	1.75	1.87	0.12	1.86	0.11	1.90	0.15	1.88	0.13
13
14
15	6.57	6.41	−0.16	6.34	−0.23	6.46	−0.11	6.38	−0.19
16
17	5.22	5.31	0.09	5.30	0.08	5.29	0.07	5.29	0.07
18b	1.15	1.37	0.22	1.35	0.20	1.37	0.22	1.37	0.22
19b	1.83	1.78	−0.05	1.92	0.09	1.77	−0.06	1.91	0.08
20
21	7.56	7.62	0.06	7.62	0.06	7.61	0.05	7.61	0.05
22	6.52	6.63	0.11	6.63	0.11	6.64	0.12	6.64	0.12
23	7.48	7.62	0.14	7.63	0.15	7.62	0.14	7.61	0.13
28b	1.16	1.26	0.10	1.36	0.20	1.25	0.09	1.37	0.21
29b	0.83	0.95	0.12	0.98	0.15	0.96	0.13	0.98	0.15
30	8.05	8.62	0.57	8.19	0.14	8.63	0.58	8.20	0.15
MAE			0.16		0.12		0.16		0.12
RMSD			0.21		0.14		0.21		0.14
Max			0.57		0.25		0.58		0.22

^aChemical shifts with an absolute deviation greater than 0.20 ppm are colored in red.

^b1H shifts of homotopic protons were averaged.