Table 1.
Position | Aphrocallistin major rotamer | COSY | HMBCa | NOESY | Minor rotamer | |||
---|---|---|---|---|---|---|---|---|
δC mult | δN | δH (J in Hz) | δC | δH (J in Hz) | ||||
1 | 111 | |||||||
2 | 50.1, CH2 | 3.50, t (7.6) | 3 | 3, 4,14,15 | 3, 5, 9, 14 | 53.0 | 3.55, t (6.9) | |
3 | 33.0, CH2 | 2.74, t (7.6) | 2 | 1, 2, 4, 5, 9 | 2, 5, 9 | 33.9 | 2.82, t (6.9) | |
4 | 140.0, qC | 139.4 | ||||||
5 and 9 | 134.4, CH | 7.45, s | 3, 6, 7, 5 or 9 | 2, 3 | 134.6 | 7.47, s | ||
6 and 8 | 118.9, qC | 119.1 | ||||||
7 | 152.8, qC | 153.1 | ||||||
10 | 71.9, CH2 | 4.11, m | 11 | 7, 11, 12 | 11 | 71.9 | 4.11, m | |
11 | 30.5, CH2 | 2.27, m | 10, 12 | 10, 12, 13 | 10, 12 | 30.5 | 2.27, m | |
12 | 40.4, CH2 | 4.04, m | 11 | 10, 11, 6′ | 11 | 40.4 | 4.04, m | |
13 | 106 | |||||||
1′ | 227 | |||||||
2′ | 149.7, CH | 8.64, s | 1′, 3′, 4′, 6′, 17 | 17 | 149.7 | 8.64, s | ||
3′ | 149 | |||||||
4′ | 149.2 br, qC | 149.2 | ||||||
5′ | 112.6 br, qC | 112.6 | ||||||
6′ | 153.5, qC | 153.5 | ||||||
7′b | ||||||||
8′ | 145.6 br, CH | 8.42, s | 4′, 5′ | 145.6 | 8.42, s | |||
9′b | ||||||||
14 | 36.9, CH3 | 2.98, s | 1, 2, 15 | 3, 16 | 33.8 | 2.88, s | ||
15 | 173.4, qC | 173.3 | ||||||
16 | 21.6 CH3 | 2.02, s | 1, 15 | 14 | 20.9 | 1.84, s | ||
17 | 36.8, CH3 | 4.06, s | 2′, 3′, 4′ | 2′ | 36.8 | 4.06, s |
HMBC correlations optimized for 8Hz are from proton(s) stated to the listed carbon or nitrogen.
not observed