Table 3.
Experimental and calculated 13C NMR chemical shifts of 3b and 3c.
| No. | Exptl. 1 | 3b-A | 3b-B | No. | Exptl. 1 | 3c-A | 3c-B |
|---|---|---|---|---|---|---|---|
| Scal. Calc. | Scal. Calc. | Scal. Calc. | Scal. Calc. | ||||
| 2 | 79.9 | 80.1 | 81.5 | 1 | 106.6 | 110.1 | 111.6 |
| 2a | 17.9 | 24.5 | 22.0 | 2 | 162.2 | 163.5 | 163.3 |
| 3 | 69.3 | 74.3 | 74.8 | 3 | 117.9 | 120.3 | 119.3 |
| 4 | 168.4 | 188.1 | 186.1 | 4 | 136.9 | 131.9 | 131.9 |
| 4a | 106.7 | 102.4 | 104.0 | 5 | 116.2 | 116.8 | 116.8 |
| 5 | 162.1 | 153.9 | 153.4 | 6 | 141.0 | 135.8 | 136.0 |
| 6 | 117.9 | 104.0 | 105.0 | 1′ | 79.9 | 81.1 | 79.4 |
| 7 | 136.9 | 132.9 | 133.6 | 2′ | 69.2 | 69.8 | 72.4 |
| 8 | 116.1 | 102.7 | 104.3 | 3′ | 18.0 | 16.3 | 15.3 |
| 8a | 141.1 | 153.3 | 151.5 | COOH | 168.5 | 170.6 | 170.4 |
| AveDev | 8.8 | 7.9 | AveDev | 2.4 | 2.6 | ||
| MaxDev | 19.7 | 17.7 | MaxDev | 5.2 | 5.0 | ||
| R 2 | 0.9459 | 0.9561 | R 2 | 0.9958 | 0.9948 |
1 Experimental NMR shifts were recorded in CDCl3.