Analysis data for probe TP-020 and control TP-020n
TP-020
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 10.05 (s, 1H), 8.82 (s, 2H), 7.55 (s, 1H), 7.51 (s, 1H), 7.46 – 7.42 (m, 2H), 7.09 – 7.03 (m, 1H), 4.40 (t, 3J = 8.1 Hz, 2H), 3.97 (s, 3H), 3.91 – 3.81 (m, 2H), 3.20 (t, 3J = 8.1 Hz, 2H), 2.09 – 1.97 (m, 4H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 171.2, 159.0 (d, 1JCF = 253.6 Hz, 2x), 157.5, 157.0, 140.7, 139.6 (q, 2JCF = 37.6 Hz), 139.6, 137.6, 134.5, 132.8 (t, 3JCF = 13.0 Hz), 125.9, 124.1, 121.5 (q, 1JCF = 268.0 Hz), 120.2, 114.8, 113.4 (d, 2JCF = 26.8 Hz, 2x), 112.8 (t, 2JCF = 16.8 Hz), 105.0, 105.0, 51.8, 48.5, 38.3, 30.3, 27.5, 17.9 ppm |
| HPLC | tR = 6.205 min; purity: ≥95% |
| MS (ESI pos.) | m/z = 654.1 ([M+H]+, calcd. 654.1) |
TP-020n
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 9.86 (s, 1H), 8.00 – 7.94 (m, 1H), 7.41 (d, 3J = 7.3 Hz, 1H), 7.39 (s, 1H), 5.08 (s, 2H), 4.19 (t, 3J = 8.5 Hz, 2H), 3.62 (t, 3J = 6.9 Hz, 2H), 3.12 (t, 3J = 8.5 Hz, 2H), 1.97 – 1.82 (m, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 171.3, 159.0 (d, 1JCF = 253.6 Hz, 2x), 150.8, 143.0, 142.5, 137.5, 135.9, 132.5 (t, 2JCF = 13.0 Hz), 131.3, 125.3, 123.2, 120.4, 113.3 (d, 2JCF = 27.6 Hz, 2x), 113.0 (t, 2JCF = 16.8 Hz), 52.3, 48.2, 30.3, 27.2, 17.8 ppm |
| HPLC | tR = 5.018 min; purity: ≥95% |
| MS (ESI pos.) | m/z = 521.1 ([M+H]+, calcd. 521.1) |