Triamcinolone acetonide(76-25-5) MS
Product NameTriamcinolone acetonide
CAS76-25-5
Molecular FormulaC24H31FO6
Molecular Weight434.5
InChIInChI=1/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/s3
InChIKey YNDXUCZADRHECN-QOAHDWARNA-N
SmilesC([C@@]12OC(C)(C)O[C@]1([H])C[C@@]1([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C)(=O)CO |&1:1,7,10,12,22,24,26,29,r|
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MassMS-IW-6359 triamcinolone acetonide C24H31FO6 (Mass of molecular ion: 434)
Source Temperature: 190 °C Sample Temperature: 240 °C Direct, 75 eV
17.0 1.6 18.0 8.0 27.0 1.8 28.0 17.7 29.0 1.8 31.0 4.3 39.0 2.0 41.0 7.0 43.0 14.5 53.0 3.1 55.0 14.7 57.0 1.3 58.0 2.5 59.0 10.0 65.0 2.1 67.0 3.0 69.0 3.4 71.0 1.6 73.0 1.0 77.0 6.3 78.0 1.4 79.0 4.9 80.0 1.1 81.0 5.7 83.0 1.7 85.0 1.1 87.0 1.0 91.0 10.4 92.0 2.3 93.0 5.2 94.0 1.0 95.0 4.6 96.0 1.3 97.0 2.7 99.0 1.8 101.0 1.1 103.0 2.0 105.0 4.5 106.0 1.3 107.0 5.4 108.0 2.1 109.0 8.4 110.0 1.4 111.0 2.7 113.0 1.8 115.0 4.4 116.0 1.7 117.0 2.9 119.0 3.2 120.0 2.1 121.0 54.1 122.0 24.2 123.0 5.8 125.0 1.7 127.0 3.1 128.0 2.2 129.0 4.5 130.0 1.1 131.0 4.2 132.0 1.4 133.0 5.9 134.0 3.8 135.0 15.6 136.0 2.8 137.0 3.8 139.0 2.4 141.0 3.7 142.0 1.1 143.0 2.8 144.0 1.4 145.0 6.4 146.0 3.2 147.0 25.1 148.0 3.7 149.0 3.2 150.0 1.8 151.0 2.3 152.0 2.0 153.0 3.0 154.0 1.3 155.0 1.7 157.0 2.6 158.0 4.2 159.0 13.8 160.0 9.1 161.0 7.4 162.0 1.3 163.0 2.7 165.0 3.3 166.0 1.4 167.0 3.8 168.0 1.6 169.0 1.9 171.0 6.3 172.0 1.8 173.0 5.3 173.5 1.1 174.0 1.4 175.0 2.9 177.0 2.1 178.0 1.6 179.0 3.5 180.0 1.0 181.0 1.8 183.0 2.6 184.0 1.6 185.0 5.0 186.0 2.5 187.0 5.0 188.0 1.3 189.0 2.8 191.0 5.1 192.0 1.2 193.0 1.2 195.0 2.5 196.0 1.8 197.0 3.3 198.0 1.8 199.0 4.3 200.0 1.4 201.0 1.4 203.0 1.2 205.0 1.3 207.0 1.6 208.0 1.9 209.0 5.4 210.0 2.1 211.0 5.1 212.0 2.1 213.0 4.3 214.0 1.4 215.0 1.2 217.0 1.3 219.0 1.6 221.0 3.3 222.0 2.8 223.0 5.7 224.0 5.2 225.0 6.4 226.0 5.9 227.0 5.6 228.0 1.5 229.0 1.4 231.0 1.3 233.0 1.5 235.0 4.7 236.0 2.7 237.0 11.4 238.0 3.6 239.0 3.9 240.0 1.6 241.0 3.7 242.0 3.2 243.0 1.9 244.0 1.2 245.0 1.4 247.0 1.0 248.0 1.2 249.0 2.4 250.0 1.2 251.0 9.3 252.0 2.5 253.0 4.3 254.0 1.6 255.0 5.0 256.0 1.6 257.0 2.8 259.0 3.4 261.0 5.0 262.0 2.8 263.0 6.9 264.0 2.1 265.0 1.3 267.0 1.7 268.0 1.2 269.0 3.6 271.0 1.8 275.0 1.4 276.0 1.1 277.0 1.7 279.0 11.1 280.0 2.9 281.0 3.8 282.0 1.1 283.0 1.0 297.0 4.1 298.0 1.2 299.0 5.8 300.0 1.5 309.0 3.1 310.0 1.2 315.0 1.0 317.0 14.7 318.0 3.4 320.0 1.2 327.0 1.0 329.0 7.8 330.0 1.8 338.0 2.6 339.0 1.0 340.0 1.0 355.0 2.3 356.0 2.1 357.0 1.2 358.0 1.1 375.0 100.0 376.0 26.9 377.0 4.4 414.0 3.1 434.0 3.1 435.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C24 H31 F O6 0.036 g : 0.5 ml DMSO-d6 triamcinolone acetonide 
Assign. Shift(ppm)
A 7.286 B 6.236 C 6.022 D 5.40 E 5.14 F 4.909 G *1 4.531 J 4.187 K *1 4.074 L *2 2.633 M 2.45 N *2 2.340 P *3 2.004 Q 1.92 R *4 1.82 S *3 1.626 T 1.53 U 1.488 V *4 1.37 W *5 1.322 X *5 1.074 Y 0.794 ASSIGNED BY C-H COSY. THE SIGNAL M OVERLAPPED BY THE SOLVENT SIGNAL.
Hz ppm Int.2917.36 7.300 201 2907.23 7.275 214 2498.54 6.252 157 2496.70 6.248 161 2488.40 6.227 156 2486.57 6.222 165 2406.62 6.022 221 2160.64 5.407 101 2158.94 5.403 118 2156.49 5.396 119 2154.79 5.392 106 2059.20 5.153 97 2053.10 5.138 205 2046.88 5.122 110 1963.99 4.915 161 1959.84 4.904 137 1824.71 4.566 79 1818.12 4.550 94 1805.42 4.518 105 1798.95 4.502 104 1640.50 4.105 85 1634.52 4.090 98 1621.22 4.057 81 1615.36 4.042 80 1053.83 2.637 44 1048.71 2.625 45 1048.34 2.624 45 942.14 2.358 49 941.89 2.357 49 938.48 2.349 55 928.22 2.323 45 924.56 2.314 42 808.96 2.025 53 808.72 2.024 53 798.22 1.998 43 795.17 1.990 65 769.17 1.925 49 761.60 1.906 60 725.71 1.816 43 719.48 1.801 47 655.76 1.641 80 642.94 1.609 72 624.27 1.563 51 619.75 1.551 54 615.11 1.540 110 608.52 1.523 125 602.42 1.508 48 594.97 1.489 1000 544.68 1.363 42 536.62 1.343 45 528.56 1.323 867 429.32 1.075 720 423.71 1.061 52 317.38 0.795 726
in DMSO-d6
KBr disc
nujol mull
