Analysis data for probe MRL-SYKi and control MRL-SYKi-NC
MRL-SYKi
| MS (ESI pos.) | m/z = 453.2 ([M+H]+, calcd. 453.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 11.99 (s, 1H), 9.57 (s, 1H), 8.36 (d, 3J = 5.0 Hz, 1H), 7.97 (d, 4J = 1.9 Hz, 1H), 7.92 (s, 1H), 7.53 (d, 4J = 1.9 Hz, 1H), 7.05 (d, 4J = 1.6 Hz, 1H), 6.75 (d, 3J = 5.0 Hz, 1H), 5.87 (s, 1H), 2.38 (s, 3H), 2.31 (s, 3H), 2.18 (dd, J = 12.6, 3.1 Hz, 1H), 2.04 (tdd, J = 13.0, 8.8, 6.0 Hz, 1H), 1.89 – 1.82 (m, 3H), 1.67 (dd, J = 14.2, 1.6 Hz, 1H), 1.63 – 1.56 (m, 1H), 1.13 (s, 3H), 1.02 (s, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 181.6, 175.4, 167.5, 159.8, 157.6, 141.4, 138.5 (2x), 137.7, 131.3, 119.5, 118.7, 113.9, 112.0, 74.1, 51.6, 50.4, 37.0, 33.0, 32.1, 23.7, 23.0, 21.3, 21.2 ppm |
| HPLC | tR = 6.391 min; purity: ≥95% |
MRL-SYKi-NC
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 11.95 (brs, 1H), 8.76 (s, 1H), 8.03 (d, 4J = 1.4 Hz, 1H), 7.92 (s, 1H), 7.77 (t, 3J = 7.9 Hz, 1H), 7.29 – 7.26 (m, 2H), 7.16 (d, 3J = 7.3 Hz, 1H), 7.08 (d, 3J = 8.5 Hz, 1H), 5.69 (brs, 1H), 2.26 (s, 3H), 2.17 (dd, J = 12.7, 3.0 Hz, 1H), 2.09 – 1.98 (m, 1H), 1.90 – 1.81 (m, 3H), 1.68 – 1.63 (m, 1H), 1.62 – 1.56 (m, 1H), 1.12 (s, 3H), 1.01 (s, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 182.1, 175.9, 157.0, 144.8 (q, 2JCF = 33.3 Hz), 139.4, 139.3, 138.5, 138.0, 131.9, 130.8, 129.8, 122.2 (q, 1JCF = 273.8 Hz), 121.8, 120.6, 114.2, 110.8 (q, 3JCF = 3.3 Hz), 74.6, 52.1, 50.8, 37.5, 33.5, 32.6, 23.5, 21.7, 18.4 ppm |
| HPLC | tR = 7.204 min; purity: ≥95% |
| MS (ESI pos.) | m/z =506.2 ([M+H]+, calcd. 506.2) |