Analysis data for probe NVS-MALT1 and control NVS-MALT1-C
NVS-MALT1
| 1H NMR (500 MHz, DMSO-d6) | δ 8.54 (s, 1H), 7.79 (s, 1H), 7.18 (d, J = 8.3 Hz, 2H), 6.93 – 6.90 (m, 3H), 6.42 (q, J = 9.3 Hz, 1H), 5.28 (qd, J = 6.7, 1.7 Hz, 1H), 3.23 (m = 2H), 3.16 (s, 3H), 3.13 – 3.07 (m, 2H), 2.90 (s, 3H), 2.14 – 1.97 (m, 5H), 1.59 (d, J = 6.7 Hz, 3H) |
| 13C NMR (126 MHz, DMSO-d6) | δ 175.11, 151.76, 147.38, 146.84, 144.63, 141.46, 130.04, |1J (C, F)|: = 129.10 – 122.33, 124.17, 121.16, 115.31, 95.99, 72.57, 57.56, |2J (C, F)|: = 55.59-55.29, 55.38, 50.08, 36.71, 31.34, 17.80 |
NVS-MALT1-C
| 1H-NMR (500 MHz, DMSO-d6, 300K) | δ (mixtures of diastereomers/rotamers) = 8.54 (s, 1H), 7.83 (s, 0.2H), 7.79 (s, 0.8H), 7.25 (d, 3J = 8.3 Hz, 0.3H), 7.18 (d, 3J = 8.4 Hz, 1.7H), 6.96 – 6.89 (m, 3H), 6.42 (q, 3J = 9.3 Hz, 0.8H), 6.10 (q, 3J = 8.4 Hz, 0.2H), 5.28 (q, 3J = 6.7 Hz, 1H), 3.29 – 3.07 (m, 8H), 2.90 (s, 2.5H), 2.65 (s, 0.5H), 2.13 – 1.95 (m, 4H), 1.59 (d, 3J = 6.7 Hz, 3H) ppm |
| 13C-NMR (126 MHz, DMSO-d6, 300K) | δ (mixtures of diastereomers/rotamers) = 174.6, 174.6, 151.4, 151.3, 146.9, 146.9, 146.5, 146.4, 144.2, 144.1, 141.2, 141.0, 129.6, 129.4, 125.2 (q, J = 284.0 Hz), 123.7, 123.6, 120.7, 114.8, 114.8, 95.5, 72.1, 57.1, 55.1 (q, J = 29.8 Hz), 49.6, 36.2, 35.6, 31.3, 30.7, 29.8, 28.0, 27.3, 27.0, 26.6, 17.3 ppm |
| HPLC | tR = 6.059 min; Purity: ≥95% |
| MS (ESI pos.) | m/z = 574.1 ([M+H]+, calcd. 574.1) |