Table 2.

Scaled (δ_s) ¹H and ¹³C NMR chemical shifts of the more likely structures of 1–5 computed at the PCM/mPW1PW91/6–31 + G**//PCM/B3LYP/6–31 G* level of theory (solvent = methanol).

#	1–3S		2–3S		3-SS		4–3Z		5–3R
	δH	δC	δH	δC	δH	δC	δH	δC	δH	δC
1		175.8		174.2				169.4		169.6
2-OMe	3.88	64.1	3.80	64.1	3.92	63.9
3	4.18	64.0	4.27	62.9	4.32	60.7		129.3		104.3
4		169.2		170.1		167.7		159.2		175.5
5		106.5		105.9		105.8		104.1		104.0
6	4.18	67.4	4.37	65.6	4.44	70.7	4.48	73.1	4.27	70.9
7		74.9		72.8		72.8		73.6		73.4
8	4.26	88.7	4.17	86.9	4.14	88.3	3.81	87.1	3.96	89.7
9	2.16; 1.51	28.7	1.70; 1.56	29.4	1.85; 1.80	28.4	1.87; 1.67	27.9	1.87; 1.74	28.2
10	1.66; 1.25	27.2	1.61; 1.36	27.9	1.69; 1.30	28.5	1.49	27.8	1.50	27.9
11	1.23	32.1	1.30	32.8	1.30	32.9	1.31	32.6	1.31	32.8
12	1.34	23.8	1.38	24.4	1.41	24.6	1.37	24.1	1.33	24.3
13	0.92	12.6	1.00	13.2	0.96	14.0	0.98	13.1	0.98	13.3
14	3.18	34.0	3.12	33.7	3.32	56.4	6.24	117.4	1.67	20.6
15	1.44	18.6	1.28	19.1	1.21	14.1	1.15	11.8	1.21	14.3
1′	2.78	41.7	2.95	42.3	3.30	51.8	3.10	42.9
2′	4.32	71.7	4.25	71.2	4.48	68.4	4.35	71.7
3′		174.0		176.4				176.9