Analysis data for probe A-1211212 and control A-1210227
A-1211212
| MS (ESI pos.) | m/z = 896.4 ([M+H]+, calcd. 896.4) |
| 1H-NMR (500 MHz, DMSO-d6) | δ = 11.68 (t, J = 2.3 Hz, 1H), 11.34 (s, 1H), 8.58 (d, J = 5.9 Hz, 1H), 8.56 (d, J = 2.3 Hz, 1H), 8.04 (d, J = 2.6 Hz, 1H), 7.80 (dd, J = 9.2, 2.3 Hz, 1H), 7.54 (d, J = 2.5 Hz, 1H), 7.50 (d, J = 6.0 Hz, 1H), 7.49 (d, J = 9.1 Hz, 1H), 7.33 (d, J = 8.4 Hz, 2H), 7.07 (d, J = 9.4 Hz, 1H), 7.03 (d, J = 8.4 Hz, 2H), 6.67 (dd, J = 9.0, 2.3 Hz, 1H), 6.39 (dd, J = 3.4, 1.9 Hz, 1H), 6.19 (d, J = 2.3 Hz, 1H), 3.32 (s, 3H), 3.24 (t, J = 6.5 Hz, 2H), 3.11–3.01 (m, 5H), 2.75 (s, 2H), 2.20 (t, J = 4.9 Hz, 4H), 2.13 (t, J = 6.4 Hz, 1H), 2.03–1.97 (m, 2H), 1.95 (s, 2H), 1.82–1.76 (m, 2H), 1.65–1.54 (m, 1H), 1.38 (t, J = 6.5 Hz, 2H), 1.12–0.96 (m, 4H), 0.92 (s, 6H) ppm |
| 13C-NMR (126 MHz, DMSO) | δ = 163.7, 157.8, 154.5, 147.3, 146.5, 145.4, 142.0, 135.3, 134.5, 133.9, 132.1, 130.8, 130.0, 129.5, 128.6, 128.1, 127.7, 127.7, 124.8, 119.8, 117.8, 114.9, 112.6, 108.7, 102.4, 100.0, 78.6, 59.6, 54.9, 52.0, 47.9, 46.5, 46.3, 36.0, 34.8, 30.8, 28.9, 28.1, 27.9, 25.1 ppm |
| HPLC | tR = 6.508 min; purity: ≥95% |