Analysis data for probe BAY-707 and control BAY-604
BAY-707
| MS (ESI pos.) | m/z = 289.1 ([M+H]+, calcd. 289.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 11.86 (s, 1H), 8.31 (t, 3J = 5.6 Hz, 1H), 8.02 (d, 3J = 5.5 Hz, 1H), 7.24 (s, 1H), 6.41 (d, 3J = 5.6 Hz, 1H), 4.32 – 4.25 (m, 1H), 4.00 – 3.93 (m, 1H), 3.82 (dd, J = 11.2, 3.0 Hz, 1H), 3.76 – 3.70 (m, 1H), 3.63 (td, J = 11.1, 3.7 Hz, 1H), 3.45 – 3.35 (m, 2H), 3.34 – 3.26 (m, 2H), 1.15 (t, 3J = 7.2 Hz, 3H), 1.11 (d, 3J = 6.6 Hz, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 160.4, 150.8, 150.2, 146.2, 128.8, 109.2, 102.0, 101.6, 70.6, 66.2, 50.4, 42.7, 39.9, 33.6, 14.9, 12.6 ppm |
| HPLC | tR = 0.415 min; purity: ≥95% |
BAY-604
| MS (ESI pos.) | m/z = 303.1 ([M+H]+, calcd. 303.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.45 (t, 3J = 5.6 Hz, 1H), 8.07 (d, 3J = 5.5 Hz, 1H), 7.27 (s, 1H), 6.46 (d, 3J = 5.6 Hz, 1H), 4.34 – 4.28 (m, 1H), 4.02 – 3.94 (m, 4H), 3.82 (dd, J = 11.3, 3.0 Hz, 1H), 3.74 (d, J = 11.4 Hz, 1H), 3.63 (td, J = 11.3, 3.5 Hz, 1H), 3.52 – 3.36 (m, 2H), 3.31 – 3.24 (m, 2H), 1.15 (t, 3J = 7.2 Hz, 3H), 1.11 (d, 3J = 6.6 Hz, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 161.3, 150.8, 150.4, 145.9, 128.8, 108.0, 102.7, 102.0, 70.6, 66.2, 50.4, 42.7, 33.5, 30.1, 14.9, 12.7 ppm |
| HPLC | tR = 0.644, 3.302 min; purity: ≥95% |