Analysis data for probe GSK046
GSK046
| MS (ESI pos.) | m/z = 415.2 ([M+H]+, calcd. 415.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 9.39 (s, 1H), 8.09 (d, 3J = 7.8 Hz, 1H), 7.46 – 7.43 (m, 2H), 7.36 – 7.31 (m, 2H), 7.28 – 7.24 (m, 2H), 7.21 (s, 1H), 5.57 (q, 3J = 6.3 Hz, 1H), 4.54 (d, 3J = 4.4 Hz, 1H), 3.63 (tdt, J = 11.5, 7.9, 4.0 Hz, 1H), 3.42 – 3.34 (m, 1H), 2.07 (s, 3H), 1.88 – 1.80 (m, 2H), 1.79 – 1.73 (m, 2H), 1.54 (d, 3J = 6.3 Hz, 3H), 1.39 – 1.26 (m, 1H), 1.26 – 1.16 (m, 2H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 168.1, 163.8 (d, 4JCF = 2.5 Hz), 157.5 (d, 1JCF = 246.2 Hz), 153.5 (d, 3JCF = 5.2 Hz), 142.4, 133.5 (d, 3JCF = 7.3 Hz), 128.5, 127.6, 125.6, 118.1 (d, 2JCF = 15.3 Hz), 109.4 (d, 4JCF = 2.5 Hz), 106.7 (d, 2JCF = 22.5 Hz), 76.1, 68.3, 48.1, 34.1, 30.2, 23.9, 22.6 ppm |
| HPLC | tR = 4.866 min; purity: ≥95% |