Analysis data for probe PF-04457845 and control PF-04875474
PF-04457845
| 1H NMR (500 MHz, DMSO-d6, 300K) | δ = 9.88 (s, 1H), 8.83 (dd, 3,4J = 4.7, 1.5 Hz, 1H), 8.60 – 8.55 (m, 1H), 8.23 (dd, 3,4J = 8.7, 2.6 Hz, 1H), 8.00 (d, 3,4J = 9.1, 1.5 Hz, 1H), 7.56 (dd, 3,4J = 9.1, 4.6 Hz, 1H), 7.45 – 7.40 (m, 1H), 7.24 (d, 3J = 8.7 Hz, 1H), 7.15 (d, 3J = 7.8 Hz, 1H), 7.09 – 7.04 (m, 2H), 6.41 (s, 1H), 3.61 (t, 3J = 5.8 Hz, 2H), 3.54 (t, 3J = 5.8 Hz, 2H), 2.42 – 2.30 (m, 2H) ppm |
| 13C NMR (126 MHz, DMSO-d6, 300K) | δ = 165.5, 157.2, 154.2, 152.9, 147.2, 145.3 (q, 3JCF = 4.2 Hz), 139.3, 138.8, 137.6 (q, 3JCF = 3.8 Hz), 129.7, 127.7, 125.7, 123.9 (q, 1JCF = 271.4 Hz), 123.3, 121.7, 120.3 (q, 2JCF = 32.6 Hz), 119.5, 118.6, 111.8, 45.3, 44.3, 35.6, 28.9 ppm |
| MS (ESI pos.) | m/z = 456.1 ([M+H]+, calcd. 456.2) |
| HPLC | tR = 5.943 min; purity: ≥95% |
PF-04875474
| 1H NMR (500 MHz, DMSO-d6, 300K) | δ = 9.72 (s, 1H), 8.86 (s, 1H), 8.83 – 8.81 (m, 2H), 8.53 – 8.47 (m, 1H), 8.13 (dd, 3,4J = 9.1, 1.5 Hz, 1H), 7.84 (dd, 3,4J = 9.7, 2.7 Hz, 1H), 7.56 (dd, 3,4J = 9.1, 4.6 Hz, 1H), 6.98 – 6.86 (m, 1H), 6.76 – 6.64 (m, 2H), 4.19 – 4.12 (m, 2H), 3.78 – 3.69 (m, 2H), 2.79 (tt, 3,4J = 7.8, 5.5 Hz, 1H), 2.63 – 2.57 (m, 2H) ppm |
| 13C NMR (126 MHz, DMSO-d6, 300K) | δ = 160.5, 156.6, 155.9, 149.8, 147.2, 146.8, 142.1, 141.0, 137.6 (q, 3JCF = 5.5 Hz), 136.6, 136.4 (q, 3JCF = 2.7 Hz), 127.9, 126.6, 123.6 (q, 1JCF = 269.9 Hz), 121.8, 117.5, 108.4 (q, 2JCF = 34.4 Hz), 54.2, 36.7, 27.1 ppm |
| MS (ESI pos.) | m/z = 458.1 ([M+H]+, calcd. 458.2) |
| HPLC | tR = 4.770 min; purity: ≥95% |