Analysis data for probe BI 639667 and control BI-9307
BI 639667
| 1H NMR (500 MHz, DMSO-d6, 300K) | δ = 9.47 (s, 1H), 9.42 (s, 1H), 8.94 (s, 1H), 8.69 (s, 1H), 8.67 (d, 3J = 5.4 Hz, 1H), 7.95–7.89 (m, 2H), 7.84–7.81 (m, 1H), 7.55–7.51 (m, 1H), 7.50–7.44 (m, 2H), 3.30–3.26 (s, 3H), 1.65–1.57 (m, 4H) ppm |
| 13C NMR (126 MHz, DMSO-d6, 300K) | δ = 165.7, 161,0 (1JC-F = 244.4 Hz), 157.9, 156.5, 150.1, 138.7, 137.7, 135.3, 135.1 (4JC-F = 2.8 Hz), 126.7, 125.0 (3JC-F = 8.5 Hz), 122.9, 121.5, 116.7 (2JC-F = 23.1 Hz), 115.9, 34.5, 20.5 ppm |
| MS (ESI pos.) | m/z = 452.1 ([M+H]+, calcd. 452.1) |
| HPLC | tR = 5.129 min; purity: ≥95% |