Analysis data for probe PF-04418948 and control PF-04475866
PF-04418948
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 13.17 (s, 1H), 7.82 – 7.69 (m, 4H), 7.36 – 7.26 (m, 4H), 7.13 (ddd, J = 12.5, 9.0, 2.6 Hz, 2H), 4.61 (d, 3J = 8.7 Hz, 1H), 4.47 (s, 2H), 4.39 (d, 3J = 8.8 Hz, 1H), 4.30 (d, 3J = 10.0 Hz, 1H), 4.15 (d, 3J = 10.0 Hz, 1H), 3.84 (s, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 173.7, 168.7, 164.1 (d, 1JCF = 248.8 Hz), 156.3, 155.1, 131.0 (d, 3JCF = 8.8 Hz), 130.1, 129.7, 129.6 (d, 4JCF = 3.1 Hz), 128.7, 128.6, 119.3 (d, 2JCF = 25.8 Hz), 116.0, 115.9, 108.1, 106.6, 70.4, 58.2, 55.6, 54.0, 43.1 ppm |
| HPLC | tR = 6.130 min; purity: ≥95% |
| MS (ESI pos.) | m/z = 410.0 ([M+H]+, calcd. 410.14) |
PF-04475866
| MS (ESI pos.) | m/z = 408.0 ([M+H]+, calcd. 408.0) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 13.22 (s, 1H), 7.78 – 7.71 (m, 2H), 7.48 – 7.43 (m, 2H), 7.31 – 7.26 (m, 2H), 6.95 – 6.90 (m, 2H), 4.57 (d, 3J = 8.7 Hz, 1H), 4.37 (s, 2H), 4.33 (d, 3J = 8.8 Hz, 1H), 4.25 (d, 3J = 10.0 Hz, 1H), 4.08 (d, 3J = 10.0 Hz, 1H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 173.0, 168.1, 163.6 (d, 1JCF = 248.7 Hz), 157.6, 132.2, 130.5 (d, 3JCF = 9.0 Hz), 129.1 (d, 4JCF = 3.1 Hz), 116.9, 115.5 (d, 2JCF = 21.8 Hz), 112.5, 70.1, 57.5, 53.4, 42.4 ppm |
| HPLC | tR = 6.264 min; purity: ≥95% |