Analysis data for probe BAY-876 and control BAY-588
BAY-876
| MS (ESI pos.) | m/z = 497.1 ([M+H]+, calcd. 497.1) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 10.48 (s, 1H), 8.41 – 8.38 (m, 1H), 8.30 (dd, J = 9.3, 6.1 Hz, 1H), 8.27 (s, 1H), 7.98 – 7.96 (m, 1H), 7.93 (dd, J = 9.8, 2.7 Hz, 1H), 7.90 (d, 3J = 8.4 Hz, 2H), 7.80 (ddd, J = 9.2, 8.5, 2.7 Hz, 1H), 7.39 (d, 3J = 8.4 Hz, 1H), 5.61 (s, 2H), 2.28 (s, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 165.96, 165.37, 162.84 (d, J = 250.4 Hz), 151.34, 147.76 (d, J = 12.9 Hz), 142.52, 140.09 (d, J = 375.4 Hz), 135.97 (q, J = 35.9 Hz), 132.85, 128.13, 127.92 (d, J = 10.0 Hz), 122.22, 121.22 (q, J = 269.1 Hz), 119.64 (d, J = 25.5 Hz), 118.56, 116.27 (d, J = 2.5 Hz), 114.63, 113.21 (d, J = 20.3 Hz), 110.80, 52.91, 9.09 ppm |
| HPLC | tR = 5.774 min; purity: ≥95% |