Analysis data for probe TP-024 and control TP-024n
TP-024
| 1H NMR (500 MHz, DMSO-d6, 300K) | δ = 7.83 (s, 1H), 7.63 – 7.58 (m, 1H), 7.56 – 7.50 (m, 3H), 7.49 – 7.32 (m, 3H), 4.16 (s, 2H), 2.45 (s, 3H), 2.43 (s, 3H) ppm |
| 13C NMR (126 MHz, DMSO-d6, 300K) | δ = 170.1, 161.9 (d, 1JCF = 246.3 Hz), 160.6, 153.0, 142.8, 142.7, 137.4, 137.0 (d, 4JCF = 6.9 Hz), 130.8 (qd, 2,3JCF = 32.5, 8.7 Hz), 128.1, 126.0, 123.4 (qd, 1,4JCF = 271.8, 3.3 Hz), 122.0 – 121.7 (m), 121.1, 120.1 (d, 2JCF = 21.3 Hz), 110.8 (qd, 2,4J = 25.1, 4.0 Hz), 33.1, 19.4, 12.9 ppm |
| MS (ESI pos.) | m/z = 393.1 ([M+H]+, calcd. 393.1) |
| HPLC | tR = 6.747 min; purity: ≥95% |
TP-024n
| 1H NMR (500 MHz, DMSO-d6, 300K) | δ = 8.70 – 8.66 (m, 1H), 8.13 (s, 1H), 8.09 – 8.06 (m, 1H), 8.05 – 8.01 (m, 1H), 7.82 – 7.75 (m, 1H), 7.73 – 7.67 (m, 2H), 7.67 – 7.57 (m, 2H), 4.47 (s, 2H), 2.44 (s, 3H) ppm |
| 13C NMR (126 MHz, DMSO-d6, 300K) | δ = 167.5, 165.6, 149.4, 149.1, 147.6, 139.3, 137.4, 133.3, 130.3, 129.7, 129.3 (q, 2JCF = 31.4 Hz), 127.1, 125.6 (q, 3JCF = 3.9 Hz), 124.2 (q, 1JCF = 272.3 Hz), 123.8 (q, 3JCF = 4.0 Hz), 122.0, 37.9, 16.0 ppm |
| MS (ESI pos.) | m/z = 378.0 ([M+H]+, calcd. 378.1) |
| HPLC | tR = 5.771 min; purity: ≥95% |