Analysis data for probe A-1596586 and control A-1596584
A-1596586
| MS (ESI pos.) | m/z = 562.1 ([M+Na]+, calcd. 562.5) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 7.40 (d, J = 1.7 Hz, 1H), 7.32 (d, J = 8.3 Hz, 1H), 7.21 (dd, J = 8.3, 1.8 Hz, 1H), 7.14 (d, J = 9.0 Hz, 1H), 6.98 – 6.91 (m, 4H), 6.50 (dd, J = 8.6, 2.6 Hz, 1H), 6.36 (d, J = 2.5 Hz, 1H), 5.33 – 5.27 (m, 1H), 5.15 (dd, J = 11.6, 1.6 Hz, 2H), 3.75 (s, 3H), 3.75 (s, 3H), 3.68 (s, 3H), 2.10 (q, J = 11.7 Hz, 1H), 2.04 – 1.96 (m, 1H), 1.52 – 1.47 (m, 1H), 1.39 – 1.33 (m, 1H), 1.10 – 1.00 (m, 1H) |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 172.42, 159.35, 155.78, 148.62, 148.48, 142.78, 141.96, 136.54, 135.98, 134.86, 133.27, 133.21, 131.21, 129.20, 127.64, 127.44, 126.79, 125.70, 122.62, 118.22, 116.61, 112.53, 111.63, 109.93, 109.82, 107.38, 101.02, 77.03, 55.54, 55.44, 55.16, 44.78, 44.40, 35.60, 32.26, 31.24, 30.17, 28.34, 22.08, 21.04, 15.44, 15.15, 13.93 |
| HPLC | tR = 6.633 min; purity: ≥95% |
A-1596584
| 1H-NMR (500 MHz, DMSO-d6) | δ = 7.40 (d, J = 1.7 Hz, 1H), 7.32 (d, J = 8.3 Hz, 1H), 7.21 (dd, J = 8.3, 1.8 Hz, 1H), 7.14 (d, J = 9.0 Hz, 1H), 6.97 – 6.96 (m, 1H), 6.95 – 6.92 (m, 3H), 6.50 (dd, J = 8.6, 2.6 Hz, 1H), 6.36 (d, J = 2.5 Hz, 1H), 5.31 (ddd, J = 10.8, 9.4, 6.5 Hz, 1H), 5.15 (dd, J = 11.7, 1.9 Hz, 1H), 3.75 (s, 3H), 3.75 (s, 4H), 3.68 (s, 3H), 2.14–2.06 (m, 1H), 1.99 (ddd, J = 13.0, 6.1, 2.0 Hz, 1H), 1.50 (ddd, J = 9.9, 6.1, 2.9 Hz, 1H), 1.37 (ddd, J = 9.0, 6.2, 3.1 Hz, 1H), 1.07 (ddd, J = 9.3, 6.1, 3.1 Hz, 1H), 1.03 (ddd, J = 9.4, 6.2, 3.0 Hz, 1H) ppm |
| 13C-NMR (126 MHz, DMSO) | δ = 172.4, 159.4, 155.8, 148.6, 148.5, 142.8, 142.0, 136.5, 133.3, 131.2 (t, J = 252 Hz), 127.7, 126.8, 118.2, 116.6, 112.5, 111.6, 109.9, 109.8, 107.4, 101.0, 77.0, 55.5, 55.4, 55.2, 44.4, 35.6, 30.2, 15.5, 15.2 ppm |
| HPLC | tR = 7.285 min; purity: ≥95% |