Analysis data for probe TP-008 and control Al11
TP-008
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.88 (s, 1H), 8.47 (s, 1H), 8.26 (d, 3J = 5.3 Hz, 1H), 8.04 (dd, J = 6.7, 2.8 Hz, 1H), 7.91 – 7.88 (m, 1H), 7.74 (s, 1H), 7.58 (ddd, J = 8.8, 4.2, 2.8 Hz, 1H), 7.43 (dd, J = 10.9, 8.8 Hz, 1H), 7.36 (s, 2H), 7.01 (dd, J = 5.3, 0.8 Hz, 1H), 4.60 (s, 2H), 2.23 (s, 1H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 168.1, 158.5 (d, 1JCF = 249.4 Hz), 153.1, 151.5, 150.2, 143.0, 140.6, 134.6, 131.1, 130.8 (d, 3JCF = 8.2 Hz), 129.8 (d, 3JCF = 8.2 Hz), 129.8, 128.8, 127.7, 127.6 (d, 2JCF = 13.0 Hz), 122.5 (d, 3JCF = 9.6 Hz), 118.8 (d, 2JCF = 25.2 Hz), 104.1, 43.6, 14.49 ppm |
| MS (ESI pos.) | m/z = 412.1 ([M+H]+, calcd. 412.1) |
| HPLC | tR = 7.780 min; purity: ≥95% |
Al11
| MS (ESI pos.) | m/z = 411.0 ([M+H]+, calcd. 411.0) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 8.86 (s, 1H), 8.05 (dd, J = 6.7, 2.8 Hz, 1H), 7.88 (s, 1H), 7.70 (s, 1H), 7.58 (ddd, J = 8.7, 4.1, 2.8 Hz, 1H), 7.43 (dd, J = 10.9, 8.8 Hz, 1H), 7.31 (s, 1H), 7.22 (dd, J = 8.0, 1.3 Hz, 1H), 7.17 (td, J = 7.6, 1.1 Hz, 1H), 7.08 (td, J = 7.7, 1.3 Hz, 1H), 6.91 (dd, J = 7.8, 1.1 Hz, 1H), 4.53 (d, 4J = 2.2 Hz, 2H), 2.24 (s, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 168.4, 158.5 (d, 1JCF = 249.0 Hz), 153.1, 151.9, 150.1, 150.0, 141.4, 131.2, 130.7 (d, 3JCF = 9.0 Hz), 130.2, 129.8 (d, 4JCF = 3.2 Hz), 128.8 (d, 4JCF = 3.0 Hz), 128.4, 127.7 (d, 3JCF = 13.0 Hz), 122.6 (d, 3JCF = 9.8 Hz), 122.2, 121.6, 118.6 (d, 2JCF = 25.0 Hz), 108.9, 108.4, 43.3, 14.7 ppm |
| HPLC | tR = 5.60 min; purity: ≥95% |