Analysis data for probe MRL-650 and control MRL-CB1-NC
MRL-650
| 1H NMR (500 MHz, DMSO-d6, 300K) | δ = 10.40 (s, 1H), 8.48 (s, 1H), 7.68 – 7.63 (m, 1H), 7.55 – 7.50 (m, 2H), 7.43 (d, 3J = 7.5 Hz, 2H), 7.27 – 7.22 (m, 2H), 3.68 (s, 3H), 3.34 (s, 3H), 2.12 (s, 3H) ppm |
| 13C NMR (126 MHz, DMSO-d6, 300K) | δ = 199.0, 168.9, 160.6, 154.9, 147.6, 137.1, 137.0, 136.4, 135.9, 134.2, 133.3, 132.7, 132.6, 131.0, 130.3, 129.0, 128.4, 127.5, 125.6, 111.8, 29.9, 28.2, 23.5 ppm |
| MS (ESI pos.) | m/z = 516.0 ([M+H]+, calcd. 516.0) |
| HPLC | tR = 6.769 min; purity: ≥95% |
MRL-CB1-NC
| 1H NMR (500 MHz, DMSO-d6) | δ 10.16 (s, 1H), 8.47 (s, 1H), 7.65 (t, J = 1.1 Hz, 1H), 7.52 (s, 1H), 7.52 (s, 1H), 7.45 – 7.40 (m, 2H), 7.21 – 7.17 (m, 2H), 3.68 (s, 3H), 3.16 (s, 3H), 2.52 (s, 3H). |
| 13C NMR (126 MHz, DMSO-d6) | δ 200.40, 160.98, 155.53, 148.10, 138.50, 137.43, 137.37, 136.76, 134.80, 133.73, 133.21, 133.10, 131.33, 130.78, 130.07, 129.54, 129.02, 128.04, 114.26, 41.97, 31.65, 28.88. |