TABLE 1

NMR chemical shift assignments for ergosterol and its derivatives by analysis of their two-dimensional NMR

Carbon chemical shifts were obtained from detected signals in HSQC and HMBC experiments (solvent: CD₃OD).

Atom	Ergosterol		22R,23S-Epoxyergosta-5,7-diene-3β,20α-diol		3β,23S-Dihydroxyergosta-5,7-dien-22-one
Atom	¹H	¹³C	¹H	¹³C	¹H	¹³C
1	1.31/1.91	38.3	1.29/1.91	39.3	1.30/1.91	39.4
2	1.82/1.44	31.4	1.84/1.47	32.4	1.48/1.83	32.4
3	3.50	69.7	3.51	70.7	3.51	70.8
4	2.40, 2.25	40.1	2.41/2.26	41.2	2.41/2.23	41.3
5	NA	140.0	NA	141.3	NA	141.3
6	5.53	119.5	5.54	120.3	5.55	121.3
7	5.37	116.4	5.39	117.6	5.39	118.7
8	NA	140.9	NA	141.7	NA	ND
9	1.96	46.3	1.96	47.3	1.98	47.3
10	NA	37.0	NA	38.7	NA	37.6
11	1.63/1.76	20.8	1.63/1.76	21.8	1.65/1.77	21.8
12	1.27, 2.09	39.1	1.36/2.20	40.3	1.38/2.10	40.1
13	NA	42.6	NA	44.1	NA	44.0
14	1.93	54.5	1.92	55.3	1.92	54.5
15	1.37/1.69	22.8	1.47/1.79	23.5	1.46/1.73	24.0
16	1.29/1.76	29.5	1.47/1.78	23.4	1.30/1.73	28.0
17	1.29	55.8	1.74	59.8	1.72	54.5
18	0.66	11.2	0.80	13.6	0.70	12.0
19	0.94	15.4	0.95	16.4	0.95	16.4
20	2.06	40.7	NA	72.7	2.84	45.2
21	1.05	20.3	1.29	23.4	1.12	16.6
22	5.22	135.8	2.86	66.2	N/A	218.4
23	5.22	131.9	2.75	59.3	4.31	80.3
24	1.86	43.1	1.11	42.8	1.68	42.0
25	1.47	33.2	1.68	32.1	1.69	31.8
26, 27	0.84/0.87	18.8/19.1	0.96/0.98	19.6/20.6	0.99/1.04	20.5/21.0
28	0.94	16.9	0.98	13.6	0.75	11.2

NA, not applicable (ternary carbons) because chemical shifts could not be unambiguously determined because of overlapping or weak signals at this position; ND, not determined.