Table 1
1H and 13C NMR data for MDEA and X1
| MDEA (R = H) | X1 (R = OH) | |||
|---|---|---|---|---|
| 1H NMR | 13C NMR | 1H NMR | 13C NMR1-a | |
| Me (1) | 0.91, t, J = 7.4 | 14.2 | 1.17, d, J = 6.2 | 23.0 |
| Hx-C (2) | 1.34 (2H), hex, J = 7.5 | 23.7 | 3.7 (1H), m | 67.5 |
| CH2 (3) | 1.76, quin, J = 7.6 | 31.2 | 1.85–1.94, m | 37.5 |
| CH2 (4) | 2.82, t, J = 7.5 | 29.2 | 2.88–3.03, m | 26.0 |
| C (5) | 167.8 | 167.5 | ||
| C (6) | 155.3 | 155.0 | ||
| H-C (7) | 7.54, d, J = 8.3 | 112.3 | 7.56, ddd, J = 8.3, 0.9, 0.6 | 112.0 |
| H-C (8) | 7.34, ddd, J = 8.3, 7.3, 1.3 | 126.2 | 7.35, ddd, J = 8.3, 7.3, 1.2 | 126.0 |
| H-C (9) | 7.25, ddd, J = 7.7, 7.3, 0.9 | 125.2 | 7.26, ddd, J = 7.8, 7.3, 0.9 | 125.0 |
| H-C (10) | 7.41, d, J = 7.7 | 122.2 | 7.39, ddd, J = 7.8, 1.2, 0.6 | 122.0 |
| C (11) | 127.7 | 128.0 | ||
| C (12) | 117.2 | 117.0 | ||
| C (13) | 189.3 | 189.0 | ||
| C (14) | 140.6 | 141.0 | ||
| H-C (15) | 8.21 (2H), s | 141.9 | 8.24 (2H), s | 142.0 |
| C (16) | 91.8 | 92.0 | ||
| C (17) | 161.7 | 161.5 | ||
| CH2 (18) | 4.40, t, J = 5.0 | 68.9 | 4.41, t, J= 5.0 | 68.5 |
| CH2 (19) | 3.65, t, J = 5.0 | 48.5 | 3.65, t, J = 5.0 | 48.5 |
| CH2 (20) | 3.31, q, J = 7.3 | 44.6 | 3.30, q, J = 7.4 | 44.5 |
| Me (21) | 1.42, t, J = 7.3 | 11.6 | 1.42, t, J = 7.4 | 11.5 |
The carbon atoms of the molecule are arbitrarily numerated. The chemical shifts are in ppm and the coupling constant (J) is in Hz.
-
↵1-a Chemical shifts were obtained from gs-HMBC and gs-HSQC experiments.