Analysis data for probe ABT-546 and control A-545
ABT-546
| 1H NMR (500 MHz, DMSO-d6) | δ 13.16 (s, 1H, NH+), 9.93 (s, 1H), 7.50 – 7.46 (m, 2H, tosylate), 7.11 (d, J = 7.8 Hz, 2H, tosylate), 6.70 (s, 1H), 6.62 (s, 1H), 6.00 (s, 2H), 4.45 (m, 2H), 3.83 (s, 3H), 3.62 (m, 2H), 3.44 – 3.32 (m, 3H), 3.22 (m, 3H), 3.09 – 2.94 (m, 1H), 2.28 (s, 3H, tosylate), 2.06 (d, J = 14.6 Hz, 1H), 1.88 (m, 1H), 1.61 – 1.44 (m, 4H), 1.40 – 1.13 (m, 8H), 1.00 – 0.76 (m, 16H). |
| 13C NMR (126 MHz, DMSO-d6) | δ 172.36, 164.01, 148.82, 143.18, 137.56, 134.30, 132.05, 128.05 (tosylate), 125.51 (tosylate), 107.76, 101.43, 101.31, 67.96, 58.76, 57.39, 56.48, 54.94, 46.62, 46.45, 45.15, 44.24, 42.51, 32.41, 30.15, 29.27, 26.29, 26.07, 20.79, 19.51, 19.50, 16.62, 14.73, 13.77, 13.69. |
A-545
| 1H NMR (500 MHz, DMSO-d6) | δ 13.12 (s, 1H), 10.53 (s, 1H), 6.70 (s, 1H), 5.98 (s, 2H), 4.44 (p, J = 14.0, 12.4 Hz, 2H), 3.91 (d, J = 8.2 Hz, 1H), 3.83 (s, 4H), 3.73 – 3.60 (m, 2H), 3.33 – 3.05 (m, 6H), 2.09 (d, J = 15.0 Hz, 1H), 1.87 (dd, J = 15.3, 7.8 Hz, 1H), 1.60 – 1.42 (m, 4H), 1.26 (ddt, J = 27.6, 12.6, 7.3 Hz, 6H), 1.14 (q, J = 8.6, 7.2 Hz, 2H), 0.97 – 0.75 (m, 16H). |
| 13C NMR (126 MHz, DMSO-d6) | δ 172.28, 164.46, 149.23, 143.68, 134.77, 108.24, 101.87, 85.59, 59.03, 56.97, 47.08, 46.93, 45.63, 44.72, 32.83, 30.61, 29.73, 26.70, 26.60, 26.45, 19.99, 17.10, 15.20, 14.22, 14.15. |