Table 2.

Comparison of the theoretical ¹³C-NMR chemical shifts for the four possible diastereomers of 3-ishwarone with experimental data:

Atom number	Conf. 1 δesc	Conf. 2 δesc	Conf. 3 δesc	Conf. 4 δesc	EXP
1	30,69	29,54	31,05	30,43	30,4
2	38,10	36,57	36,74	38,24	38,1
3	212,46	211,57	211,70	212,35	215
4	49,94	50,18	50,25	50,04	49,3
5	32,76	37,42	37,60	32,70	31,3
6	31,17	27,82	27,84	31,10	31,1
7	24,09	20,27	20,18	23,94	23,1
8	33,20	33,50	33,33	33,06	31,9
9	42,45	40,64	40,78	42,48	42,9
10	39,68	41,41	42,53	41,03	39,5
11	30,63	31,23	29,81	31,09	30,8
12	35,98	37,38	36,47	34,57	34,9
13	20,51	20,66	20,61	20,51	19,5
14	13,62	23,72	23,63	13,67	11,5
15	17,38	19,45	19,50	17,35	17,1
MAD	0,84	2,89	2,90	0,86
RMS	1,12	4,05	4,05	1,16