Table 1.

¹H (600 MHz) and ¹³C (150 MHz) NMR data of compound 1 in methanol-d₄ and calculated CS values of diastereomer I and III.

1H NMR CS values (δH)				13C NMR CS values (δC)
Positiona	Exp. δH, multi, (J in Hz)	Cal.		Exp.	Cal.
		Ib	IIIc		Ib	IIIc
1				40.7	44.8	44.5
2ax.	1.76, t, (12.6)	1.90	1.75	44.7	47.7	45.7
2 eq.	1.60, ddd, (12.6, 4.1, 2.4)	1.59	1.50
3	4.16, tt, (12.6, 4.1)	4.35	4.33	73.2	68.6	69.0
4ax.	1.82, dd, (13.2, 12.6)	1.84	2.03	41.4	44.4	46.6
4 eq.	2.12, ddd, (13.2, 4.1, 2.4)	2.07	2.19
5				81.5	82.4	82.6
6				72.0	75.7	75.7
7α	1.99, m	1.99	1.94	29.9	33.5	33.9
7β	2.34, m	2.25	2.31
8	4.51, m	4.61	4.60	97.6	96.5	96.5
9				149.4	146.6	146.8
10	1.66, m	1.68	1.58	20.0	21.0	21.0
		1.77	1.73
		1.54	1.66
11	1.03, s	0.94	1.06	27.4	28.0	28.2
		0.97	1.27
		0.96	0.66
12	1.07, s	1.19	0.61	24.6	25.2	25.3
		1.46	1.59
		0.68	1.17
13	1.30, s	0.89	1.60	22.7	25.2	24.8
		1.63	0.98
		1.49	1.32
1′	4.43, d, (7.8)	4.54	4.50	102.8	103.9	104.1
2′	3.18, dd, (9.1, 7.8)	3.51	3.51	75.1	76.5	76.6
3′	3.39, m	3.74	3.73	78.0	78.1	78.2
4′	3.35, m	3.60	3.56	71.6	72.3	72.2
5′	3.35, m	3.51	3.51	77.8	77.8	78.2
6′a	3.90, dd, (11.9, 2.1)	4.08	4.09	62.7	64.9	65.0
6′b	3.73, dd, (11.9, 5.1)	3.83	3.83
DP4 (%)		96.3	3.7		70.9	29.1

^aSee Fig. 1A.

^b,cCalculated CS values for diastereomers I and III (Fig. 2B), respectively, employing GIAO shielding CS calculation.