Analysis data for probe MSD-CYP11B2 and control MSD-CYP11B2 Negative control
MSD-CYP11B2
| MS (ESI pos.) | m/z = 312.2 ([M+H]+, calcd. 312.2) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 9.02 (d, 4J = 2.1 Hz, 1H), 8.83 (d, 4J = 2.2 Hz, 1H), 8.41 (t, 4J = 2.1 Hz, 1H), 7.72 (dd, J = 8.8, 4.9 Hz, 1H), 7.49 (dd, J = 9.1, 2.5 Hz, 1H), 7.16 – 7.10 (m, 1H), 5.36 (s, 1H), 3.85 (tt, J = 7.1, 3.8 Hz, 1H), 1.54 (s, 6H), 1.15 – 1.10 (m, 2H), 0.68 – 0.63 (m, 2H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 158.9 (d, 1JCF = 237.5 Hz), 152.2 (d, 4JCF = 3.0 Hz), 147.2, 147.1, 145.0, 138.8, 137.2 (d, 3JCF = 13.5 Hz), 132.8, 125.5, 120.4 (d, 3JCF = 10.2 Hz), 110.4 (d, 2JCF = 25.2 Hz), 97.9 (d, 2JCF = 27.6 Hz), 69.8, 31.6, 26.1, 8.4 ppm |
| HPLC | tR = 4.381 min; purity: ≥95% |
MSD-CYP11B2 Negative control
| MS (ESI pos.) | m/z = 304.0 ([M+H]+, calcd. 304.1) |
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ = 9.22 – 9.20 (m, 1H), 8.76 (dd, J = 4.9, 1.6 Hz, 1H), 8.43 (dt, J = 7.9, 2.0 Hz, 1H), 8.11 – 8.06 (m, 1H), 7.89 (d, 3J = 8.5 Hz, 1H), 7.66 (dd, J = 8.6, 1.7 Hz, 1H), 7.64 – 7.60 (m, 1H), 3.92 (tt, J = 7.2, 3.9 Hz, 1H), 1.18 – 1.11 (m, 2H), 0.74 – 0.68 (m, 2H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ = 153.5, 150.7, 149.7, 141.6, 139.2, 136.7, 126.1, 125.0 (q, 1JCF = 271.7 Hz), 123.4, 123.2 (q, 2JCF = 31.5 Hz), 119.5 (q, 3JCF = 3.6 Hz), 116.8 (q, 3JCF = 4.1 Hz), 112.4, 26.2, 8.4 ppm |
| HPLC | tR = 5.270 min; purity: ≥95% |