Analysis data for probe THPP-1 and control THPP-1-NC
THPP-1
| 1H NMR (500 MHz, CDCl3) | δ 9.36 (1H, s), 8.62 (1H, d, J = 8.41 Hz), 8.28 (1H, d, J = 9.27 Hz), 8.09 (1H, s), 8.03 (1H, d, J = 6.99 Hz), 7.40 (1H, d, J = 8.35 Hz), 7.04 (1H, t, J = 7.85 Hz), 6.77 (1H, t, J = 6.75 Hz), 5.8–4.0 (4H, bm), 4.69 (2H, t,J = 4.68 Hz), 3.83 (2H, t, J = 4.62 Hz), 3.47 (3H, s), 3.14 (2H, s) |
| 13C NMR (125 MHz, CDCl3) | δ 165.88, 163.93, 158.71, 152.95, 149.83, 138.05, 134.73, 132.23, 126.14, 124.89, 123.85, 123.23, 122.47, 120.71, 114.30, 113.21, 70.51, 65.92, 59.25, 44.4–41.8 (1C, br s), 41.8–39.0 (1C, br s), 33.2–31.2 (1C, br s) |
THPP-1-NC
| MS (ESI pos.) | m/z = 493.1 ([M+H]+, calcd. 493.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ (mixtures of rotamers) = 8.25 (d, 3J = 8.6 Hz, 0.8H), 8.21 (d, 3J = 8.6 Hz, 1.2H), 7.69 – 7.62 (m, 2H), 7.42 – 7.25 (m, 5H), 4.80 (s, 1.2H), 4.78 (s, 0.8H), 4.72 (s, 1.2H), 4.57 (s, 0.8H), 3.82 (t, 3J = 6.3 Hz, 1.7H), 3.76 (t, 3J = 6.3 Hz, 1.3H), 3.16 (s, 1.3H), 3.08 (s, 1.7H), 2.94 (t, 3J = 6.3 Hz, 1.2H), 2.81 (t, 3J = 6.4 Hz, 0.8H), 2.29 (d, 3J = 6.9 Hz, 1.2H), 2.06 – 1.96 (m, 0.7H), 1.94 (d, 3J = 7.0 Hz, 0.8H), 1.87 – 1.78 (m, 0.3H), 0.90 (d, 3J = 6.6 Hz, 4.3H), 0.75 (d, 3J = 6.6 Hz, 2.7H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ ( mixture of rotamers)= 170.8, 170.5, 163.3, 163.1, 163.0, 159.1, 159.0, 139.0, 138.6, 137.4, 131.9, 130.0, 130.0, 129.2, 129.0, 127.9, 127.5, 127.1, 127.1, 124.4, 124.4, 112.4, 111.8, 55. 5, 55.3, 44.9, 42.4, 41.6, 41.2, 41.2, 39.1, 38.8, 38.7, 32.8, 31.9, 25.5, 25.5, 23.0, 22.8 ppm |
| HPLC | tR = 7.614 min; purity: ≥95% |