Analysis data for probe PPTN and control PPTN-NC
PPTN
| MS (ESI pos.) | m/z = 476.2 ([M-Cl]+, calcd. 476.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 13.20 (s, 1H), 9.01 (s, 2H), 8.75 (s, 1H), 8.65 (d, 4J = 2.0 Hz, 1H), 8.08 (d, 3J = 8.1 Hz, 2H), 8.03 (dd, J = 8.9, 2.0 Hz, 1H), 7.98 (d, 3J = 8.8 Hz, 1H), 7.92 – 7.88 (m, 3H), 7.54 (d, 3J = 7.9 Hz, 2H), 7.45 (d, 3J = 7.9 Hz, 2H), 3.46 – 3.25 (m, 8H), 3.11 – 2.95 (m, 3H), 2.10 – 1.90 (m, 4H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 167.7, 144.8, 143.8, 140.1, 137.9, 137.1, 133.7, 132.8, 131.1, 130.4, 128.9, 128.7 (q, 2JCF = 31.9 Hz), 128.6, 128.31, 128.1, 127.4, 126.9, 126.8, 126.5 (q, 3JCF = 3.8 Hz), 124.8 (q, 1JCF = 271.9 Hz), 44.0, 39.2, 29.8 ppm |
| HPLC | tR = 4.836 min; purity: ≥95% |
PPTN-NC
| MS (ESI pos.) | m/z = 490.1 ([M-HCl+H]+, calcd. 490.1) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 13.14 (s, 1H), 8.91 (s, 2H), 8.59 – 8.55 (m, 1H), 8.10 (d, 3J = 8.3 Hz, 1H), 8.02 – 7.94 (m, 2H), 7.89 (d, 3J = 8.3 Hz, 2H), 7.67 (s, 1H), 7.50 (d, 3J = 8.2 Hz, 2H), 7.43 (d, 3J = 8.2 Hz, 2H), 3.44 – 3.38 (m, 3H), 3.11 – 2.93 (m, 6H), 2.08 – 1.90 (m, 4H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 169.7, 144.1, 143.9, 137.5, 137.2, 136.6, 135.4, 133.0, 131.4, 130.0, 129.6, 128.1 (q, 2JCF = 31.8 Hz), 128.1, 126.9, 126.8, 126.8, 126.6, 125.9 (q, 3JCF = 3.8 Hz), 124.4 (q, 1JCF = 271.9 Hz), 124.2, 43.6, 38.7, 29.4, 15.7 ppm |
| HPLC | tR = 4.884 min; purity: ≥95% |