Analysis data for probe BAY-549 and control BAY-4900
BAY-549
| MS (ESI pos.) | m/z = 403.1 ([M+H]+, calcd. 403.1) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 11.43 (d, 3J = 2.4 Hz, 1H), 9.79 (s, 1H), 7.99 (d, 3J = 5.5 Hz, 1H), 7.78 – 7.71 (m, 2H), 7.16 (dd, J = 2.4, 1.3 Hz, 1H), 6.98 (s, 2H), 6.20 (dd, J = 5.5, 1.0 Hz, 1H), 6.05 (s, 1H), 2.44 (d, 4J = 1.1 Hz, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 162.7, 161.4, 158.5, 158.4, 155.0 (d, 1JCF = 244.8 Hz), 155.0 (d, 1JCF = 244.8 Hz), 151.2, 144.2, 138.7 (t, 3JCF = 13.0 Hz), 123.1 (t, 2JCF = 16.3 Hz), 122.4, 109.0, 107.8, 103.3, 103.1, 98.4, 94.4, 59.7, 12.0 ppm |
| HPLC | tR = 5.240 min; purity: ≥95% |
BAY-4900
| MS (ESI pos.) | m/z = 437.0 ([M+H]+, calcd. 437.1) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 9.79 (s, 1H), 8.16 (d, 3J = 5.5 Hz, 1H), 7.75 (s, 1H), 7.74 (s, 1H), 7.69 (s, 1H), 7.00 (s, 2H), 6.39 (d, 3J = 5.5 Hz, 1H), 6.04 (s, 1H), 3.81 (s, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 162.7, 161.4, 158.5, 157.5, 154.8 (d, 1JCF = 245.1 Hz), 154.7 (d, 1JCF = 245.1 Hz), 148.2, 145.6, 139.0 (t, 3JCF = 13.1 Hz), 126.4, 122.7 (t, 2JCF = 16.2 Hz), 106.5, 103.2 (d, 2JCF = 25.7 Hz, 2x), 99.8, 99.5, 94.4, 31.3 ppm |
| HPLC | tR = 6.459 min; purity: ≥95% |