Analysis data for probe BI-9627 and control BI-0054
BI-9627
| MS (ESI pos.) | m/z = 357.1 ([M+H]+, calcd. 357.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.35 (d, 4J = 1.7 Hz, 1H), 8.24 (dd, J = 8.2, 1.7 Hz, 1H), 8.03 (s, 2H), 7.65 (d, 3J = 8.2 Hz, 1H), 7.05 – 6.52 (m, 2H), 4.56 (dt, J = 13.0, 2.2 Hz, 1H), 3.94 (dt, J = 13.7, 2.2 Hz, 1H), 3.19 – 3.04 (m, 2H), 2.61 – 2.53 (m, 1H), 2.04 (s, 3H), 1.83 – 1.66 (m, 3H), 1.62 – 1.51 (m, 1H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 173.9, 168.0, 146.5, 137.5, 132.4, 128.4, 126.0 (q, J = 28.8 Hz), 125.5 (q, J = 5.9 Hz), 124.7 (q, J = 273.9 Hz), 46.3, 41.3, 38.2, 33.2, 32.7, 21.3 ppm |
| HPLC | tR = 0.427 min; purity: ≥95% |
BI-0054
| MS (ESI pos.) | m/z = 383.1 ([M+H]+, calcd. 383.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.35 (s, 1H), 8.28 – 8.19 (m, 3H), 7.67 (d, 3J = 8.2 Hz, 1H), 4.60 – 4.51 (m, 1H), 3.94 (d, 3J = 13.8 Hz, 1H), 3.60 – 3.52 (m, 4H), 3.20 – 3.04 (m, 2H), 2.65 – 2.53 (m, 1H), 2.04 (s, 3H), 1.84 – 1.65 (m, 3H), 1.63 – 1.52 (m, 1H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 173.3, 168.0, 165.3, 146.7, 136.9, 132.5, 128.5, 125.8 (q, 2JCF = 29.3 Hz), 125.5 (q, 3JCF = 6.1 Hz), 124.6 (q, 1JCF = 274.1 Hz), 46.3, 41.3, 38.2, 33.2, 32.7, 21.3 ppm |
| HPLC | tR = 4.459 min; purity: ≥95% |