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Experimental and theoretical (ab initio) chemical shifts for two forms of the E(Q)indoline intermediate and their fast-exchange equilibrium. (Site labels are shown in Figures 1 and 2).
| Exp. /ppm |
Calculated PSB Form /ppm |
Calculated Acid Form /ppm |
Two-Site Equilib. /ppm |
|
|---|---|---|---|---|
| Cα | 103.6 | 106.0 | 101.3 | 102.9 |
| Cβ | 54.1 | 54.0 | 49.6 | 51.1 |
| C' | 173.0 | 172.3 | 169.3 | 170.3 |
| N | 296.5 | 215.1 | 337.2 | 295.7 |
| C2 | 50.5 | 50.1 | 51.5 | 51.1 |
| C3 | 28.5 | 31.9 | 32.5 | 32.3 |
| N1 | 83.5 | 85.0 | 91.1 | 89.0 |
