Analysis data for probe BAY-6672 and control BAY-403
BAY-6672
| MS (ESI pos.) | m/z = 544.2 ([M-HCl+H]+, calcd. 544.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 12.33 (s, 1H), 8.89 (s, 1H), 8.14 (s, 1H), 7.81 (s, 1H), 7.59 – 7.23 (m, 5H), 4.40 – 3.44 (m, 10H), 2.42 – 1.91 (m, 10H), 1.88 – 1.78 (m, 1H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 174.3, 165.4, 146.5, 139.7, 134.4, 134.2, 130.0, 129.1, 128.8, 128.1, 127.3, 124.7, 120.8, 117.2, 52.5, 43.4, 31.8, 31.6, 28.9, 25.6, 18.4 ppm |
| HPLC | tR = 4.404 min; purity: ≥95% |
BAY-403
| MS (ESI pos.) | m/z = 559.2 ([M+H]+, calcd. 559.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.74 (t, 3J = 5.8 Hz, 1H), 7.75 – 7.66 (m, 2H), 7.59 – 7.43 (m, 3H), 7.37 (td, J = 7.5, 1.4 Hz, 1H), 7.27 (td, J = 7.6, 1.6 Hz, 1H), 3.79 – 3.55 (m, 4H), 3.30 – 3.21 (m, 4H), 3.13 – 3.05 (m, 4H), 2.24 – 2.00 (m, 6H), 1.89 – 1.75 (m, 1H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 174.0, 166.1, 160.7, 144.0, 143.5, 139.4, 133.9, 131.9, 129.5, 129.4, 128.6, 128.2, 127.5, 126.3, 123.1, 121.9, 117.3, 48.2, 43.9, 42.8, 40.2, 31.2, 28.5, 15.3 ppm |
| HPLC | tR = 4.198 min; purity: ≥95% |