Analysis data for probe BAY-899 and control BAY-897
BAY-899
| MS (ESI pos.) | m/z = 460.1 ([M+H]+, calcd. 460.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 9.02 (s, 1H), 8.69 (d, 4J = 1.3 Hz, 2H), 8.48 (d, 4J = 4.7 Hz, 1H), 7.59 (d, 3J = 7.7 Hz, 1H), 7.29 – 7.21 (m, 7H), 7.16 (td, 3J = 8.9, 1.4 Hz, 2H), 6.64 (s, 1H), 4.18 – 4.09 (m, 1H), 3.44 – 3.34 (m, 1H), 3.16 – 3.05 (m, 1H), 2.99 – 2.91 (m, 1H), 2.55 – 2.51 (m, 1H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 161.4 (d, 1JCF = 243.8 Hz), 160.1, 159.1 (d, 1JCF = 240.5 Hz), 154.7, 154.4, 151.4, 149.4 (d, 4JCF = 2.4 Hz), 148.4, 138.1 (d, 4JCF = 3.1 Hz), 136.1, 131.4, 130.5, 130.1 (d, 3JCF = 8.3 Hz), 123.2 (d, 3JCF = 8.6 Hz), 121.6, 116.2 (d, 2JCF = 23.4 Hz), 115.2 (d, 2JCF = 21.4 Hz), 55.0, 38.0, 31.2 ppm |
| HPLC | tR = 4.880 min; purity: ≥95% |
BAY-897
| MS (ESI pos.) | m/z = 458.1 ([M+H]+, calcd. 458.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.73 (s, 1H), 8.47 (dd, J = 4.8, 1.7 Hz, 1H), 7.57 (dd, J = 7.9, 1.7 Hz, 1H), 7.52 – 7.47 (m, 2H), 7.30 – 7.13 (m, 7H), 7.03 – 6.97 (m, 2H), 6.95 – 6.91 (m, 2H), 6.65 (s, 1H), 4.19 – 4.12 (m, 1H), 3.38 – 3.33 (m, 1H), 3.12 – 3.03 (m, 1H), 2.96 – 2.89 (m, 1H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 161.4 (d, 1JCF = 243.7 Hz), 157.8 (d, 1JCF = 238.8 Hz), 154.8, 154.6, 153.6, 151.4, 148.3, 138.5 (d, 4JCF = 3.2 Hz), 136.1 (d, 4JCF = 4.4 Hz), 130.7, 130.1 (d, 3JCF = 8.3 Hz), 121.8, 121.5, 119.6 (d, 3JCF = 8.2 Hz), 118.8, 116.4 (d, 2JCF = 23.4 Hz), 115.1 (d, 2JCF = 21.4 Hz) ppm |
| HPLC | tR = 5.507 min; purity: ≥95% |