Analysis data for probe ABT-100 and control A-108
ABT-100
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 7.85 (dd, J = 8.7, 2.2 Hz, 1H), 7.74 (d, 4J = 2.2 Hz, 1H), 7.62 (d, 3J = 8.5 Hz, 2H), 7.53 (s, 1H), 7.46 (d, 3J = 8.7 Hz, 1H), 7.40 (d, 3J = 8.7 Hz, 1H), 7.36 (d, 3J = 8.5 Hz, 1H), 7.34 – 7.28 (m, 2H), 7.14 (d, 4J = 1.1 Hz, 1H), 6.46 (s, 1H), 4.76 (d, 3J = 9.8 Hz, 1H), 4.57 (d, 3J = 9.9 Hz, 1H), 3.18 (s, 3H) ppm |
| MS (ESI pos.) | m/z = 505.1 ([M+H]+, calcd. 505.1) |
| 13C-NMR (126 MHz, DMSO-d6) | δ = 158.45, 147.78, 147.73, 139.95, 134.78, 134.06, 133.93, 132.46, 131.55, 131.33, 129.40, 127.37, 126.85, 120.13 (q, 1JCF = 256.2 Hz), 120.40, 118.84, 118.66, 113.84, 109.79, 103.58, 74.88, 72.28, 32.41 ppm |
| HPLC | tR = 4.60 min; purity: ≥95% |
A-108
| 1H NMR (500 MHz, DMSO-d6) | δ = 7.85 (dd, J = 8.7, 2.2 Hz, 1H), 7.74 (d, 4J = 2.2 Hz, 1H), 7.62 (d, 3J = 8.5 Hz, 2H), 7.53 (d, 4J = 1.1 Hz, 1H), 7.46 (d, 3J = 8.7 Hz, 1H), 7.43 – 7.30 (m, 6H), 7.14 (d, 4J = 1.1 Hz, 1H), 6.47 (s, 1H), 4.76 (d, 3J = 9.8 Hz, 1H), 4.57 (d, 3J = 9.8 Hz, 1H), 3.18 (s, 3H) ppm |
| 13C NMR (126 MHz, DMSO-d6) | δ = 158.5, 147.8, 147.7, 140.0, 134.8, 134.1, 133.9, 132.5, 131.6, 131.3, 129.4, 127.4, 126.9, 120.4, 120.1 (q, 1JCF = 256.3 Hz), 118.8, 118.7, 113.9, 109.8, 103.6, 74.9, 72.3, 32.4 |
| MS (ESI pos.) | m/z = 505.1 ([M+H]+, calcd. 505.1) |
| HPLC | tR = 4.584 min; purity: ≥95% |