Analysis data for probe BAY-678 and control BAY-677
BAY-678
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.81 (t, 4J = 1.6 Hz, 1H), 8.49 (d, 3J = 3.6 Hz, 1H), 8.08 – 8.07 (m, 2H), 7.79 (d, 3J = 8.5 Hz, 1H), 7.73 (s, 1H), 7.69 (t, 3J = 7.9 Hz, 1H), 7.57 (d, 3J = 7.9 Hz, 1H), 5.54 (d, 3J = 3.6 Hz, 1H), 2.24 (s, 3H), 2.02 (s, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 195.6, 151.5, 150.1, 148.9, 142.7, 138.3, 136.0, 134.2, 131.7, 130.1, 129.7 (q, 2JCF = 32.2 Hz), 129.4, 127.0, 125.1 (q, 2JCF = 3.6 Hz), 123.8 (q, 1JCF = 272.4 Hz), 117.4, 112.2, 50.9, 30.9, 19.3 ppm |
| HPLC | tR = 6.934 min; purity: ≥95% |
| MS (ESI pos.) | m/z = 401.1 ([M+H]+, calcd. 401.1) |
BAY-677
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.81 (t, 4J = 1.6 Hz, 1H), 8.49 (d, 3J = 3.6 Hz, 1H), 8.10 – 8.07 (m, 2H), 7.79 (d, 3J = 8.5 Hz, 1H), 7.73 (s, 1H), 7.69 (t, 3J = 7.9 Hz, 1H), 7.57 (d, 3J = 8.0 Hz, 1H), 5.54 (d, 3J = 3.6 Hz, 1H), 2.24 (s, 3H), 2.02 (s, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 195.6, 151.5, 150.1, 148.9, 142.7, 138.3, 136.0, 134.2, 131.7, 130.1, 129.7 (q, 2JCF = 32.1 Hz), 129.4, 127.0, 125.1 (q, 3JCF = 3.7 Hz), 123.8 (q, 1JCF = 272.4 Hz), 117.4, 112.2, 50.9, 30.9, 19.3 ppm |
| HPLC | tR = 5.441 min; purity: ≥95% |
| MS (ESI pos.) | m/z = 401.1 ([M+H]+, calcd. 401.2) |