Analysis data for probe BI 99179 and control BI 99990
BI 99179
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.26 (d, 3J = 8.5 Hz, 2H), 7.86 – 7.75 (m, 3H), 7.56 (d, 3J = 8.5 Hz, 2H), 7.48 – 7.40 (m, 2H), 3.95 – 3.81 (m, 1H), 3.24 (s, 3H), 2.85 – 2.66 (m, 1H), 2.02 (q, 3J = 7.6 Hz, 2H), 1.96 – 1.86 (m, 1H), 1.86 – 1.77 (m, 1H), 1.74 – 1.65 (m, 1H), 1.63 – 1.55 (m, 2H), 1.49 – 1.39 (m, 1H), 0.96 (t, 3J = 7.6 Hz, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 174.7, 172.2, 161.7, 150.3, 146.9, 141.5, 128.5, 128.2, 125.7, 125.0, 119.9, 111.0, 50.0, 37.1, 36.6, 31.9, 28.5, 27.9, 9.9 ppm |
| HPLC | tR = 5.518 min; purity: ≥95% |
| MS (ESI pos.) | m/z = 392.2 ([M+H]+, calcd. 392.2) |
BI 99990
| 1H NMR (500 MHz, DMSO-d6) | δ 8.26 – 8.25 (m, J = 8.5 Hz, 1.74 Hz, 2H), 7.86 – 7.82 (m, J = 9.41 Hz, 1.75 Hz, 1H), 7.80 – 7.76 (m, J = 8.32 Hz, 2,00 Hz, 1H), 7.58 – 7.53 (m, J = 8.66 Hz, 1.75 Hz, 2H), 7.47 – 7.44 (m, J = 6.96 Hz, 1.62 Hz, 1H), 7.44 – 7.41 (m, J = 8.41 Hz, 1.51 Hz, 1H), 3.89 - 3.88 (s, 1H), 3.24 (s, 3H), 2.74 (m, 1H), 2.02 (q, J = 7.6 Hz, 2H), 1.94 – 1.78 (m, 2H), 1.74 – 1.60 (m, 2H), 1.59 – 1.40 (m, 2H), 0.96 (t, J = 7.6 Hz, 3H) |
| 13C NMR (126 MHz, DMSO-d6) | δ 175.23, 172.70, 162.15, 150.79, 147.37, 141.98, 129.03, 128.70, 126.17, 125.47, 120.41, 119.72, 111.49, 50.51, 37.55, 37.05, 37.05, 32.36, 28.96, 28.40, 27.99, 10.37 |