Table VI.
Assignment | As Received | ACD/Labs* | ChemBioDraw* | |
---|---|---|---|---|
20 | 209.0 | 207.0 | 211.2 | |
3 | 185.4 | 186.2 | 185.7 | |
5 | 170.6 | 170.3 | 168.1 | |
1 | 156.7 | 156.5 | 158.4 | |
2 | 122.5 and 128.2 | 127.5 | 128.3 | |
4 | 122.1 | 124.2 | ||
22 | 104.5 and 107.3** | 105.1 | 102.0 | |
17 | 99.8 | 94.4 | 105.0 | |
16 | 83.0 | 77.3 | 86.7 | |
11 | 67.4 and 70.7 | 68.0 | 69.0 | |
21 | 67.0 | 66.6 | ||
9 | 49.7 and 53.6 | 54.1 | 59.0 | |
14 | 48.8 | 44.0 | ||
13 | 44.6 and 47.4 | 47.0 | 44.7 | |
10 | 42.6 | 44.1 | ||
12 | 32.2, 33.9, 34.7, 38.1, 39.0, and 40.2 | 41.0 | 40.4 | |
23 | 35.3 | 36.5 | ||
7 | 33.4 | 32.0 | ||
6 | 31.9 | 32.9 | ||
15 | 31.9 | 32.7 | ||
8 | 31.6 | 32.3 | 34.6 | |
19 | 15.6, 18.7, and 22.5 | 21.0 | 19.0 | |
18 | 16.3 | 17.3 | ||
25 | 14.0 | 14.4 | ||
24 | 17.2 | 18.4 | 13.1 |
Software predictions of chemical shifts in solution.
See text for explanation.