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. 2017 Jan 9;7:40158. doi: 10.1038/srep40158

Table 3. 1H NMR data for 3′-N-acetylascosin A2 methyl ester (A2*).

Proton no. 1H δ (p.p.m.) JH,H (Hz) ROE contacts
Aglycone
2a 3.59 14.3 (2b) 2b
2b 3.68 14.3 (2a) 2a
4a 2.54 15.2 (4b), 5.3 (5) 5, 4b
4b 2.63 15.2 (4a), 10.7 (5) 4a
5 (2H) 1.92 5.3 (4a), 10.7 (4b), 7.6 (6) 4a, 6
6 (2H) 2.42 7.6 (5) 5
8a 2.43 14.5 (8b), 4.2 (9) 8b, 9, 10a
8b 2.72 14.5 (8a), 9.0 (9) 8a, 10b, 11
9 4.65 4.2 (8a), 9.0 (8b), 3.6 (10a), 8.4 (10b) 8a, 10a, 11, 26
10a 1.53 3.6 (9), 13.7 (10b), 3.6 (11) 8a, 9, 10b, 11
10b 1.77 8.4 (9), 13.7 (10a), 9.1 (11) 8b, 10a, 11
11 4.27 3.6 (10a), 9.1 (10b), 4.0 (12a), 9.1 (12b) 8b, 9, 10a, 10b, 13, 24, 26
12a 1.52 4.0 (11), 14.7 (12b), 3.5 (13) 12b, 13
12b 1.79 9.1 (11), 14.7 (12a), 10.3 (13) 12a, 14b
13 4.75 3.5 (12a), 10.1 (12b), 3.5 (14a), 10.3 (14b) 11, 12a, 14a, 22, 24
14a 1.80 14.8 (14b), 3.5 (13) 13, 14b, 16a
14b 2.00 14.8 (14a), 10.1 (13) 12b, 14a, 16b
16a 1.78 13.5 (16b), 8.3 (17) 14a, 18, 16b
16b 2.55 13.5 (16a), 4.6 (17) 14b, 17, 16a
17 5.02 8.3 (16a), 4.6 (16b), 10.5 (18) 16b
18 2.85 10.5 (17), 10.5 (19) 16a, 19, 20a, 21
19 5.00 10.5 (18), 6.4 (20a), 2.3 (20b) 18, 2’
20a 2.11 6.4 (19), 14.9 (20b), 1.3 (21) 18, 20b, 21
20b 2.38 2.3 (19), 14.9 (20a), 5.1 (21) 20a, 21, 1′
21 4.93 1.3 (20a), 5.1 (20b), 7.5 (22) 18, 20a, 20b, 22, 23, 1’
22 6.37 7.5 (21), 15.0 (23) 13, 21, 24
23 6.47 15.0 (22),11.0 (24) 21, 25
24 6.64 11.0 (23), 16.0 (25) 11, 13, 22, 26
25 6.94 16.0 (24), 11.0 (26) 23, 28
26 6.46 11.0 (25), 11.0 (27) 9, 11, 24, 27
27 6.93 11.0 (26), 11.0 (28) 26, 30
28 6.75 11.0 (27), 11.0 (29) 25, 29
29 6.32 11.0 (28), 11.0 (30) 28, 31
30 7.18 11.0 (29), 16.0 (31) 27, 32
31 6.47 16.0 (30), 11.0 (32) 29
32 6.55 11.0 (31), 15.0 (33) 30, 34
33 6.40 15.0 (32), 10.0 (34) 35
34 6.23 10.0 (33), 15.0 (35) 32, 36
35 5.64 15.3 (34), 9.0 (36) 33, 36, 37, Me36
36 2.57 9.0 (35), 6.5 (Me36), 9.7 (37) 34, 35, Me36
37 5.06 9.7 (36), 3.3 (38) 35, 38, 39a, Me36
38 2.02 3.3 (37), 6.9 (Me38), 4.2 (39a), 7.6 (39b) 37, Me38
39a 1.37 4.2 (38), 16.3 (39b), 11.1 (40) 37, 39b, Me38
39b 1.79 7.6 (38),16.3 (39a), 4.0 (40), 39a, 40, 41, 42a, Me40
40 2.00 11.1 (39a), 4.0 (39b), 7.3 (Me40), 8.7 (41) 39b, 41, 42b, Me40
41 4.52 8.7 (40), 4.5 (42a), 8.4 (42b) 39b, 40, 42a, 42b, Me38, B
42a 3.15 4.5 (41), 15.6 (42b) 39b, 41, 42b, B
42b 3.40 8.4 (41), 15.6 (42a) 40, 41, 42b, B
Me36 0.99 6.5 (36) 35, 36, 37
Me38 1.12 6.9 (38) 38, 39a, 41
Me40 1.01 7.3 (40) 39b, 40
COOMe 3.79 6′
Aromatic protons
A (2H) 6.97 8.7 (B) B
B (2H) 8.16 8.7 (A) 41, 42a, 42b, A
3′-N-acetylmycosamine moiety
1′ 4.99 1.0 (2′) 2′, 3′, 5′, 20b, 21
2′ 4.45 1.0 (1′), 4.2 (3′) 1′, 3′, 19
3′ 4.69 4.2 (2′), 10.0 (4′) 1′, 2′, 5′
4′ 4.05 10.0 (3′), 9.4 (5′) 5′, 6′, NH
5′ 3.77 9.4 (4′), 6.7 (6′) 1′, 3′, 4′, 6′
6′ 1.59 6.7 (5′) 4′, 5′, COOMe
NH 8.92 4′, COMe
COMe 2.11 NH