TABLE 2.

¹H NMR chemical shifts calculated with GIAO^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	4.40	−0.08	4.34	−0.14	4.41	−0.07	4.33	−0.15
4
5	2.97	2.43	−0.54	2.90	−0.07	2.42	−0.55	2.90	−0.07
6α	2.58	2.91	0.33	2.44	−0.14	2.79	0.21	2.88	0.30
6β	2.98	2.77	−0.21	2.86	−0.12	2.91	−0.07	2.44	−0.54
7
8
9
10
11α	3.10	2.96	−0.14	2.98	−0.12	2.98	−0.12	2.97	−0.13
11β	3.20	2.98	−0.22	2.99	−0.21	3.05	−0.15	3.06	−0.14
12α	1.87	1.63	−0.24	1.63	−0.24	1.92	0.05	1.76	−0.11
12β	1.75	1.69	−0.06	1.68	−0.07	1.86	0.11	1.77	0.02
13
14
15	6.57	6.37	−0.20	6.34	−0.23	6.39	−0.18	6.34	−0.23
16
17	5.22	5.07	−0.15	5.07	−0.15	5.12	−0.10	5.09	−0.13
18b	1.15	1.13	−0.02	1.14	−0.01	0.98	−0.17	1.07	−0.08
19b	1.83	1.64	−0.19	1.69	−0.14	1.64	−0.19	1.68	−0.15
20
21	7.56	7.23	−0.33	7.24	−0.32	7.41	−0.15	7.32	−0.24
22	6.52	6.52	0.00	6.52	0.00	6.22	−0.30	6.39	−0.13
23	7.48	7.27	−0.21	7.27	−0.21	7.26	−0.22	7.28	−0.20
28b	1.16	1.00	−0.16	1.12	−0.04	0.80	−0.36	0.68	−0.48
29b	0.83	0.80	−0.03	0.66	−0.17	1.00	0.17	1.11	0.28
30	8.05	8.15	0.10	7.83	−0.22	8.16	0.11	7.83	−0.22
MAE			0.18		0.14		0.18		0.20
RMSD			0.22		0.17		0.22		0.24
Max			0.54		0.32		0.55		0.54
DP4		0.0%		100.0%		0.0%		0.0%

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

^b1H shifts of homotopic protons were averaged.