Analysis data for probe BAY-826 and control BAY-309
BAY-826
| MS (ESI pos.) | m/z = 559.1 ([M+H]+, calcd. 559.1) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 10.40 (s, 1H), 9.04 (s, 1H), 8.85 – 8.84 (m, 1H), 8.73 (s, 1H), 8.66 (s, 1H), 8.51 – 8.46 (m, 1H), 8.17 (dt, J = 8.0, 1.8 Hz, 2H), 7.89 (dd, J = 2.3, 0.7 Hz, 1H), 7.53 (s, 1H), 7.48 (d, J = 2.3 Hz, 1H), 7.43 – 7.39 (m, 2H), 6.30 (s, 1H), 2.31 (s, 3H), 2.26 (s, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 162.1, 152.7 (p, 3JCF = 19.0 Hz), 150.9, 148.4, 146.4, 142.3, 136.7, 135.5, 134.3, 134.2, 133.7, 133.4, 132.7 – 132.5 (m), 132.2, 131.2, 130.2, 129.4 – 129.2 (m), 123.7, 123.3, 121.8, 116.7, 113.3, 109.1, 77.8, 17.5, 17.2 ppm |
| HPLC | tR = 5.371 min; purity: ≥95% |
BAY-309
| MS (ESI pos.) | m/z = 520.1 ([M+H]+, calcd. 520.1) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 10.66 (s, 1H), 9.14 (d, 4J = 1.4 Hz, 1H), 8.57 (dd, J = 4.9, 1.6 Hz, 1H), 8.45 (t, 4J = 1.9 Hz, 1H), 8.36 – 8.30 (m, 2H), 8.18 (ddd, J = 8.3, 2.3, 0.9 Hz, 1H), 8.00 (t, 4J = 2.1 Hz, 1H), 7.99 (dd, J = 2.5, 0.7 Hz, 1H), 7.91 (d, 4J = 2.5 Hz, 1H), 7.84 (t, 3J = 8.0 Hz, 1H), 7.57 (ddd, J = 8.0, 4.9, 0.9 Hz, 1H), 7.52 (s, 1H), 7.36 (p, 4J = 1.0 Hz, 1H), 6.89 (s, 1H), 2.45 (s, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 163.8, 163.0, 152.9 (sext., JCF = 16.6 Hz), 150.6, 147.4, 145.2, 140.1, 139.9 (2x), 137.3, 135.9, 133.7, 131.7, 130.5, 130.0, 128.9, 124.9, 124.4, 118.1, 117.8, 114.0, 110.4, 107.3, 80.5, 21.3 ppm |
| HPLC | tR = 5.748 min; purity: ≥95% |