Comparison of carbon NMR chemical shifts of selected equivalent carbons as numbered in Scheme 1 in AZD9819 and ROP comparing with predicted shifts (ACD/Labs carbon NMR predictor 2012 build 60488)
| Carbon | AZD9819 | ROP | ||
|---|---|---|---|---|
| δObs. | δPred. | δObs. | δPred. | |
| ppm | ppm | ppm | ppm | |
| 1 | 161.3 | 162.0 | 149.8 | 147.2 |
| 2 | 143.3 | 141.7 | 126.5 | 127.5 |
| 3 | 154.4 | 152.8 | 158.2 | 159.9 |
| 4 | 18.7 | 16.3 | 21.8 | 23.2 |
| 5 | 142.4 | 135.4 | 169.3 | 168.2 |
| 6 | 122.5 | 126.6 | 148.5 | 147.5 |
δObs., Observed chemical shift; δPred., Predicted chemical shift.