Table 1. Experimental (Exp.) and Calculated (Cal.) 13C NMR Chemical Shift Values of Original and Revised (±)-1 Used for DP4+ Analysis.
| exp. | cal. (|exp. – cal.|) |
||
|---|---|---|---|
| carbon | (±)-1 | original (±)-1 | revised (±)-1 |
| 2 | 80.1 | 74.3 (5.8) | 80.7 (0.6) |
| 3 | 198.4 | 198.6 (0.2) | 198.6 (0.2) |
| 3a | 124.0 | 120.8 (3.2) | 122.5 (1.5) |
| 4 | 125.5 | 123.9 (1.6) | 124.8 (0.7) |
| 5 | 126.1 | 126.1 (0) | 126.8 (0.7) |
| 6 | 139.4 | 138.8 (0.6) | 140.5 (1.1) |
| 7 | 118.4 | 119.3 (0.9) | 117.5 (0.9) |
| 7a | 153.1 | 162.5 (9.4) | 155.7 (2.6) |
| 8 | 30.2 | 35.7 (5.5) | 31.1 (0.9) |
| 9 | 7.7 | 10.5 (2.8) | 7.5 (0.2) |
| 3′ | 162.1 | 164.0 (1.9) | 161.0 (1.1) |
| 3′a | 117.3 | 114.0 (3.3) | 117.1 (0.2) |
| 4′ | 129.6 | 126.1 (3.5) | 130.7 (1.1) |
| 5′ | 120.4 | 119.7 (0.7) | 119.5 (0.9) |
| 6′ | 136.0 | 131.2 (4.8) | 136.7 (0.7) |
| 7′ | 117.3 | 110.2 (7.1) | 115.7 (1.6) |
| 7′a | 149.0 | 159.0 (10.0) | 148.3 (0.7) |
| MAE | 3.6 | 0.9 | |
| DP4+ | 0% | 100% | |