Analysis data for probe BI 653048 and control BI-3047
BI 653048
| 1H NMR (500 MHz, DMSO-d6, 300K) | δ = 11.57 (s, 1H), 8.75 (s, 1H), 8.31 (s, 1H), 8.13 (s, 1H), 7.96 (s, 1H), 7.56 (dd, 3,4J = 9.0, 5.5 Hz, 1H), 7.19 – 7.12 (m, 1H), 7.10 (dd, 3,4J = 8.9, 3.0 Hz, 1H), 6.78 (s, 1H), 6.45 (s, 1H), 3.33 (q, 3J = 7.4 Hz, 2H), 3.02 (d, 2J = 15.1 Hz, 1H), 2.90 (d, 2J = 15.0 Hz, 1H), 2.48 – 2.46 (m, 1H), 2.31 (d, 2J = 15.2 Hz, 1H), 1.56 (s, 3H), 1.53 (s, 3H), 1.06 (t, 3J = 7.4 Hz, 3H) ppm |
| 13C NMR (126 MHz, DMSO-d6, 300K) | δ = 174.2, 158.7 (d, 1JCF = 244.7 Hz), 144.4, 141.4, 140.2, 138.7, 134.1, 133.9, 131.8, 130.2 (d, 3JCF = 7.5 Hz), 126.2 (q, 1JCF = 289.5 Hz), 115.4 (d, 2JCF = 21.8 Hz), 115.3 (d, 2JCF = 19.4 Hz), 114.3, 102.9, 75.8 (q, 2JCF = 23.8 Hz), 46.2, 44.6, 37.5, 33.3, 32.6, 31.2, 7.0 ppm |
| MS (ESI pos.) | m/z = 516.10 ([M+H]+, calcd. 516.2) |
| HPLC | tR = 5.646 min; purity: ≥ 95% |
BI-3047
| 1H NMR (500 MHz, DMSO-d6) | δ 11.58 (s, 1H), 8.75 (dd, J = 2.4, 1.1 Hz, 1H), 8.31 (s, 1H), 8.13 (s, 1H), 7.96 (s, 1H), 7.56 (m, J = 9.0, 5.5 Hz, 1H), 7.16 (m, J = 8.5, 3.0 Hz, 1H), 7.11 (m, J = 8.9, 2.9, 1.8 Hz, 1H), 6.80 – 6.76 (s, 1H), 6.45 (s, 1H), 3.35 (m, J = 4.8 Hz, 1H), 3.31 (m, J = 7.3, 1.1 Hz, 1H), 3.02 (d, J = 15.1 Hz, 1H), 2.93 – 2.87 (m, 1H), 2.47 (s, 1H), 2.32 (d, 1H), 1.55 (d, J = 14.3 Hz, 6H), 1.06 (td, J = 7.4, 1.1 Hz, 3H) |
| 13C NMR (126 MHz, DMSO-d6) | δ 174.68, 161.20, 159.26, 144.85, 141.89, 140.74, 139.15, 134.54, 134.49, 132.27, 130.74, 130.68, |1J (C, F)|= 130.05-123.14, 116.10, 115.93, 115.88, 115.73, 114.75, 103.36, |2J (C, F)|= 76.54-75.94, 46.71, 45.12, 37.99, 33.75, 33.08, 31.67, 7.45 |