Analysis data for probe BAY-179 and control BAY-070
BAY-179
| MS (ESI pos.) | m/z = 416.2 ([M+H]+, calcd. 416.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ (mixture of rotamers, 3:2) = 12.95 (s, 0.6H, rotamer A), 12.52 (s, 0.4H, rotamer B), 8.36 – 8.22 (m, 1H), 7.99 (s, 1H), 7.98 – 7.82 (m, 1H), 7.69 – 7.66 (m, 1H), 7.62 (dd, J = 8.2, 1.0 Hz, 1H), 7.36 – 7.31 (m, 1H), 7.27 (td, J = 7.5, 1.0 Hz, 1H), 7.23 (s, 1H), 7.19 (dd, J = 8.1, 4.8 Hz, 1H), 3.83 (s, 0.8H, rotamer B), 3.79 (s, 1.2H, rotamer A), 3.14 – 3.03 (m, 1H), 3.02 – 2.94 (m, 2H), 2.35 – 2.25 (m, 2H), 2.14 – 2.05 (m, 2H), 1.91 – 1.78 (m, 2H) ppm, (rotamer A>B) |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ (mixture of rotamers, 1:1) = 176.6, 156.5 (rotamer A), 155.3 (rotamer B), 154.7, 154.0 (rotamer A), 152.0, 149.3 (rotamer B), 145.5, 143.6, 135.3 (rotamer A), 128.9, 126.9 (rotamer B), 126.4 (rotamer A), 125.3, 123.8, 122.0, 119.5 (rotamer B), 117.9, 115.7, 111.6, 103.6, 56.5, 53.4, 53.3, 39.4, 32.7 ppm |
| HPLC | tR = 4.727 min; purity: ≥95% |
BAY-070
| 1H NMR (500 MHz, DMSO-d6, 300 K) | δ (mixture of rotamers, 3:2) = 12.95 (s, 0.6H, rotamer A), 12.53 (s, 0.4H, rotamer B), 8.40 – 8.23 (m, 2H), 7.96 (s, 0.6H, rotamer A), 7.84 (s, 0.4H, rotamer B), 7.65 (dd, J = 7.6, 1.2 Hz, 1H), 7.60 (d, 3J = 7.8 Hz, 1H), 7.29 (ddd, J = 8.2, 7.1, 1.3 Hz, 1H), 7.24 (ddd, J = 8.3, 7.1, 1.3 Hz, 1H), 7.19 (dd, J = 8.0, 4.8 Hz, 1H), 4.16 (s, 3H), 3.83 (s, 0.8H, rotamer B), 3.79 (m, 1.2H, rotamer A), 3.18 – 3.09 (m, 1H), 3.03 – 2.95 (m, 2H), 2.38 – 2.28 (m, 2H), 2.18 – 2.09 (m, 2H), 1.94 – 1.84 (m, 2H) ppm, (rotamer A>B) |
| 13C NMR (126 MHz, DMSO-d6, 300 K) | δ (mixture of rotamers, 1:2) = 175.2, 156.0 (rotamer A), 154.7 (rotamer B), 153.5 (rotamer A), 148.8 (rotamer B), 146.9, 145.5, 143.1, 142.4, 136.3, 134.8 (rotamer A), 126.4 (rotamer B), 125.9 (rotamer A), 122.5, 122.2, 121.1, 119.0 (rotamer B), 118.9, 117.4, 110.5, 56.0, 52.8, 39.4, 32.1, 31.8 ppm |
| MS (ESI pos.) | m/z = 430.2 ([M+H]+, calcd. 430.2) |
| HPLC | tR = 0.646, 5.882 min; purity: ≥95% |