Table 2.

Experimental and predicted ¹H-NMR chemical shifts (δ ppm) of stereoisomers 2a and 2b obtained at the B3LYP/6–31+G(d,p) level of theory.

	2a		2b		Experimental
	Gas	PCM	Gas	PCM
H1	6.85	7.45	7.01	7.52	7.5
H2	6.24	6.11	6.33	6.17	6.25
H4	5.97	5.86	6.06	5.91	6.01
H6a	2.10	2.23	2.08	2.22	2.34
H6b	2.49	2.70	2.47	2.70	2.36
H7a	1.15	1.19	1.13	1.18	1.12
H7b	1.96	2.07	1.92	2.05	2.12
H8	2.28	2.33	2.28	2.34	2.16
H9	1.08	1.14	1.08	1.13	1.11
H11	4.45	4.37	4.49	4.37	4.38
H12a	1.78	1.44	2.12	1.91	1.57
H12b	2.03	2.02	2.49	2.12	2.06
H14	2.02	1.85	2.00	1.85	1.77
H15a	1.48	1.52	1.45	1.51	1.51
H15b	1.64	1.74	1.61	1.74	1.8
H16a	0.59	0.99	0.71	1.07	1.54
H16b	3.16	2.77	1.95	2.01	2.54
H18	1.11	1.01	1.37	1.09	1.15
H19	2.15	1.95	2.13	1.95	1.52
H20	4.07	3.88	3.97	3.87	3.8
H21a	3.28	3.38	3.54	3.52	3.61
H21b	4.02	3.91	3.64	3.68	3.64