Analysis data for probe GSK789 and control GSK791
GSK789
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 11.31 (s, 1H), 7.97 (d, 4J = 1.2 Hz, 1H), 7.95 (s, 1H), 7.80 (dd, J = 1.9, 0.8 Hz, 1H), 7.49 (d, 3J = 7.9 Hz, 1H), 6.77 (d, 3J = 7.9 Hz, 1H), 6.67 (dd, J = 3.3, 0.8 Hz, 1H), 6.61 (dd, J = 3.3, 1.9 Hz, 1H), 4.35 – 4.25 (m, 1H), 3.44 – 3.34 (m, 1H), 2.87 – 2.82 (m, 1H), 2.79 – 2.73 (m, 1H), 2.58 – 2.52 (m, 1H), 2.19 (s, 3H), 2.14 (s, 3H), 2.12 – 1.96 (m, 3H), 1.66 – 1.56 (m, 2H), 1.54 – 1.36 (m, 4H), 1.22 – 0.92 (m, 5H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 170.3, 161.8, 150.7, 145.8, 142.9, 138.6, 134.4, 133.3, 120.3, 120.0, 111.6, 110.9, 107.7, 57.9, 54.2, 49.0, 48.6, 47.2, 45.7, 32.3, 32.1, 31.3, 25.2, 24.4, 24.3, 16.9 ppm |
| HPLC | tR = 3.998 min; purity: ≥95% |
| MS (ESI pos.) | m/z = 464.3 ([M+H]+, calcd. 464.4) |
GSK791
| MS (ESI pos.) | m/z = 464.3 ([M+H]+, calcd.464.3) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 11.31 (s, 1H), 7.97 (d, 4J = 1.2 Hz, 1H), 7.95 (s, 1H), 7.80 (dd, J = 1.9, 0.8 Hz, 1H), 7.49 (d, 3J = 7.9 Hz, 1H), 6.77 (d, 3J = 7.9 Hz, 1H), 6.67 (dd, J = 3.3, 0.8 Hz, 1H), 6.61 (dd, J = 3.3, 1.8 Hz, 1H), 4.35 – 4.24 (m, 1H), 3.43 – 3.35 (m, 1H), 2.88 – 2.82 (m, 1H), 2.79 – 2.72 (m, 1H), 2.58 – 2.51 (m, 1H), 2.19 (s, 3H), 2.14 (d, J = 1.3 Hz, 3H), 2.11 – 1.97 (m, 3H), 1.66 – 1.56 (m, 2H), 1.54 – 1.37 (m, 4H), 1.19 – 0.92 (m, 5H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 170.3, 161.8, 150.7, 145.8, 142.9, 138.6, 134.4, 133.3, 120.3, 120.0, 111.6, 110.9, 107.7, 57.9, 54.2, 49.0, 48.6, 47.2, 45.7, 32.3, 32.1, 31.3, 25.2, 24.4, 24.3, 16.9 ppm |
| HPLC | tR = 4.016 min; purity: ≥95% |