Analysis data for probe BAY-985 and control BAY-440
BAY-985
| MS (ESI pos.) | m/z = 554.3 ([M+H]+, calcd. 554.3) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 12.22 (d, J = 18.8 Hz, 1H), 10.69 (s, 1H), 8.52 (d, J = 1.1 Hz, 1H), 8.34 – 8.29 (m, 1H), 8.27 (d, J = 5.3 Hz, 1H), 8.20 – 8.12 (m, 1H), 7.96 – 7.83 (m, 1H), 7.59 – 7.35 (m, 1H), 7.19 (s, 1H), 7.13 – 7.01 (m, 1H), 6.95 (d, J = 5.0 Hz, 1H), 3.61 (q, J = 11.0 Hz, 2H), 3.52 – 3.40 (m, 4H), 3.15 (s, 5H), 2.47 – 2.40 (m, 1H), 2.39 – 2.30 (m, 1H), 1.30 (d, J = 6.7 Hz, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 162.49, 162.31 (d, 3JCF = 23.5 Hz), 161.79 (q, 3JCF3 = 3.1 Hz), 157.61, 154.40, 153.63, 150.74 (d, 3JCF = 68.5 Hz), 147.00, 142.86 (d, 1JCF = 229.5 Hz), 133.59 (d, 1JCF = 183.2 Hz), 129.81 (d, 1JCF = 199.6 Hz), 125.09 (q, 1JCF3 = 275.8 Hz), 119.56 (d, 2JCF = 156.8 Hz), 115.53, 114.91 (d, 2JCF = 130.8 Hz), 109.91 (d, 1JCF = 138.3 Hz), 109.63, 96.77 (d, 3JCF = 42.6 Hz), 62.52, 49.53 (d, 3JCF = 74.3 Hz), 45.41, 41.30, 36.84, 36.65 (q, 3JCF3 = 27.2 Hz), 17.95 ppm |
| HPLC | tR = 0.391 min; purity: ≥95% |