Analysis data for probe BAY-784 and control BAY-786
BAY-784
| MS (ESI pos.) | m/z = 672.1 ([M+H]+, calcd. 672.1) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 9.11 (t, 3J = 5.6 Hz, 1H), 8.90, 8.46 (d, 4J = 1.8 Hz, 1H), 7.92-7.87 (m, 3H), 7.86-7.84 (m, 1H), 7.59 (d, 3J = 8.4 Hz, 4H), 7.41 (t, 3J = 8.8 Hz, 2H), 4.74 (t, 3J = 4.8 Hz, 2H), 4.37 (d, 3J = 7.9 Hz, 1H), 3.64 (td, J = 14.2, 2.8 Hz, 1H), 3.27-3.17 (m, 2H), 2.65-2.53 (m, 2H), 1.47 (td, J = 14.6, 3.0 Hz, 1H), 1.05-0.96 (m, 1H), 0.88-0.81 (m, 1H), 0.64-0.56 (m, 1H), 0.54-0.47 (m, 1H), 0.45-0.38 (m, 1H), 0.31-0.24 (m, 1H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 166.1 (d, 1JCF = 253.7 Hz, CF), 165.2, 159.3, 144.0 (q, 3JCF = 4.1 Hz, CF3), 141.7, 134.5 (q, 3JCF = 4.1 Hz, CF3), 130.2, 130.1, 129.6 (d, 3JCF = 9.6 Hz, CF), 129.3, 125.1 (q, 2JCF = 33.0 Hz, CF3), 122.9 (q, 1JCF = 274.3 Hz, CF3), 122.0, 117.0 (d, 2JCF = 22.7 Hz, CF), 115.3, 70.2, 48.2, 46.9, 46.3, 42.4, 36.1, 27.3, 14.1, 13.0, 4.6, 2.1 ppm |
| HPLC | tR = 6.42 min; purity: ≥95% |
BAY-786
| MS (ESI pos.) | m/z = 672.0 ([M+H]+, calcd.672.1) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 9.11 (t, 3J = 5.7 Hz, 1H), 8.90 (dd, J = 2.0, 1.0 Hz, 1H), 8.46 (dd, J = 1.9, 0.8 Hz, 1H), 7.93 – 7.87 (m, 3H), 7.85 (d, 4J = 1.8 Hz, 1H), 7.59 (d, 3J = 8.4 Hz, 1H), 7.41 (t, 3J = 8.8 Hz, 2H), 4.80 – 4.67 (m, 2H), 4.37 (d, 3J = 7.9 Hz, 1H), 3.64 (td, J = 14.1, 3.1 Hz, 1H), 3.28 – 3.17 (m, 2H), 2.66 – 2.54 (m, 2H), 1.47 (td, J = 14.3, 3.2 Hz, 1H), 1.05 – 0.96 (m, 1H), 0.88 – 0.80 (m, 1H), 0.64 – 0.57 (m, 1H), 0.54 – 0.47 (m, 1H), 0.46 – 0.38 (m, 1H), 0.33 – 0.24 (m, 1H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 165.2, 165.1 (d, 1JCF = 253.7 Hz, CF), 159.3, 144.0 (q, 3JCF = 4.0 Hz, CF3), 141.7, 138.7, 134.6 – 134.3 (m, CF3), 130.2, 130.1, 129.6 (d, 3JCF = 9.7 Hz, CF), 129.3, 125.1 (q, 2JCF = 33.0 Hz, CF3), 122.9 (q, 1JCF = 272.9 Hz, CF3), 117.0 (d, 2JCF = 22.9 Hz, CF), 115.3, 70.2, 48.2, 46.9, 46.3, 42.4, 36.1, 31.3, 27.3, 13.0, 4.6, 2.1 ppm |
| HPLC | tR = 6.411 min; purity: ≥95% |