Analysis data for probe GSK973 and control GSK943
GSK973
| MS (ESI pos.) | m/z = 411.10 ([M+H]+, calcd. 411.10) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.45 (d, 3J = 4.2 Hz, 1H), 8.22 (dd, J = 2.0, 0.7 Hz, 1H), 7.90 (q, 3J = 4.6 Hz, 1H), 7.57 (dd, J = 2.0, 1.2 Hz, 1H), 7.41 – 7.36 (m, 2H), 7.34 – 7.30 (m, 1H), 7.30 – 7.26 (m, 2H), 5.15 – 5.05 (m, 1H), 4.93 (dd, J = 11.0, 2.4 Hz, 0.5H), 4.83 (dd, J = 11.0, 2.4 Hz, 0.5H), 4.80 (dd, J = 11.0, 4.4 Hz, 0.5H), 4.73 – 4.65 (m, 1.5H), 3.82 (d, 3J = 8.4 Hz, 2H), 3.60 (dd, J = 8.4, 2.9 Hz, 2H), 2.87 (d, 3J = 4.7 Hz, 3H), 2.54 (dt, J = 4.6, 2.6 Hz, 1H), 1.87 – 1.81 (m, 2H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 165.8, 163.7, 158.5, 141.4, 132.1, 129.0, 128.8, 128.0, 127.6, 127.45, 126.7, 116.2, 90.8 (d, 2JCF = 17.8 Hz), 83.0 (d, 1JCF = 171.2 Hz), 68.6, 47.2 (d, 3JCF = 6.3 Hz), 30.9, 26.3, 24.0, 23.9 ppm |
| HPLC | tR = 5.082 min; purity: ≥95% |
GSK943
| MS (ESI pos.) | m/z = 411.1 ([M+H]+, calcd. 411.1) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.45 (d, 3J = 4.2 Hz, 1H), 8.22 (dd, J = 2.0, 0.7 Hz, 1H), 7.89 (q, 3J = 4.6 Hz, 1H), 7.57 (dd, J = 2.0, 1.2 Hz, 1H), 7.42 – 7.37 (m, 2H), 7.34 – 7.30 (m, 1H), 7.29 – 7.25 (m, 2H), 5.15 – 5.05 (m, 1H), 4.93 (dd, J = 11.0, 2.4 Hz, 0.5H), 4.83 (dd, J = 11.0, 2.4 Hz, 0.5H), 4.80 (dd, J = 11.0, 4.4 Hz, 0.5H), 4.73 – 4.65 (m, 1.5H), 3.82 (d, 3J = 8.4 Hz, 2H), 3.60 (dd, J = 8.4, 2.9 Hz, 2H), 2.87 (d, 3J = 4.7 Hz, 3H), 2.54 (dt, J = 4.7, 2.6 Hz, 1H), 1.89 – 1.81 (m, 2H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 165.8, 163.7, 158.5, 141.4, 132.1, 129.0, 128.8, 128.0, 127.6, 127.5, 126.7, 116.2, 90.8 (d, 2JCF = 17.8 Hz), 83.0 (d, 1JCF = 171.1 Hz), 68.6, 47.2 (d, 3JCF = 6.4 Hz), 30.9, 26.3, 24.0, 23.9 ppm |
| HPLC | tR = 5.105 min; purity: ≥95% |