Prednisolone-21-acetate (52-21-1) MS
Product NamePrednisolone-21-acetate
CAS52-21-1
Molecular FormulaC23H30O6
Molecular Weight402.49
InChIInChI=1/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/s3
InChIKey LRJOMUJRLNCICJ-HEJVTJMQNA-N
SmilesC[C@]12C[C@H](O)[C@]3([H])[C@]4(C=CC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)COC(=O)C)C |&1:1,3,5,7,16,18,22,r|
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MassMS-IW-3586 21-acetoxy-11beta,17alpha-dihydroxy-1,4-pregnadiene-3,20-dione C23H30O6 (Mass of molecular ion: 402)
Source Temperature: 170 °C Sample Temperature: 190 °C Direct, 75 eV
15.0 1.3 17.0 1.2 18.0 5.5 27.0 1.4 28.0 2.4 29.0 4.3 30.0 2.4 31.0 1.3 39.0 2.0 41.0 8.4 42.0 1.4 43.0 46.4 44.0 1.4 45.0 1.7 53.0 3.5 55.0 9.0 57.0 2.5 60.0 1.4 65.0 3.3 67.0 5.1 68.0 1.4 69.0 4.5 70.0 1.6 71.0 1.9 73.0 1.2 77.0 9.4 78.0 2.0 79.0 7.2 80.0 1.2 81.0 5.7 82.0 1.1 83.0 2.5 87.0 1.6 91.0 18.0 92.0 3.6 93.0 8.3 94.0 2.5 95.0 7.2 96.0 1.3 97.0 2.9 99.0 1.5 101.0 1.0 103.0 3.0 104.0 1.1 105.0 10.1 106.0 4.1 107.0 12.9 108.0 4.1 109.0 7.5 110.0 1.8 111.0 2.7 115.0 4.9 116.0 2.2 117.0 5.9 118.0 1.8 119.0 13.7 120.0 6.4 121.0 79.7 122.0 100.0 123.0 15.1 124.0 3.3 125.0 1.5 127.0 2.0 128.0 3.7 129.0 4.6 130.0 1.9 131.0 6.8 132.0 2.9 133.0 9.8 134.0 14.5 135.0 20.5 136.0 7.5 137.0 3.7 138.0 1.2 139.0 1.5 141.0 2.8 142.0 1.6 143.0 4.3 144.0 3.1 145.0 9.7 146.0 9.2 147.0 35.6 148.0 5.7 149.0 5.6 150.0 1.8 151.0 2.0 152.0 1.3 153.0 1.8 155.0 2.0 156.0 1.0 157.0 6.0 158.0 3.4 159.0 12.4 160.0 7.1 161.0 14.2 162.0 3.4 163.0 5.2 164.0 1.2 165.0 2.8 166.0 1.2 167.0 1.7 169.0 1.7 170.0 1.2 171.0 9.4 172.0 5.1 173.0 10.4 174.0 3.5 175.0 8.5 176.0 1.7 177.0 7.9 178.0 2.8 179.0 3.7 180.0 1.0 181.0 1.6 182.0 1.0 183.0 2.1 184.0 1.8 185.0 5.0 186.0 4.3 187.0 3.6 188.0 1.8 189.0 5.7 190.0 2.7 191.0 3.6 192.0 1.1 193.0 2.4 194.0 1.0 195.0 5.7 196.0 1.7 197.0 3.6 198.0 1.7 199.0 3.3 200.0 1.3 201.0 1.4 202.0 1.0 203.0 4.0 207.0 2.9 208.0 1.3 209.0 3.8 210.0 2.1 211.0 4.4 212.0 2.5 213.0 3.5 214.0 1.3 215.0 1.2 221.0 3.0 222.0 1.7 223.0 7.0 224.0 3.3 225.0 11.0 226.0 4.3 227.0 6.3 228.0 2.7 229.0 1.7 235.0 2.0 236.0 1.3 237.0 4.8 238.0 8.8 239.0 6.8 240.0 5.7 241.0 2.9 242.0 1.3 243.0 1.8 244.0 1.5 249.0 1.9 250.0 2.0 251.0 6.4 252.0 1.8 253.0 4.8 254.0 2.1 255.0 5.2 256.0 3.0 257.0 2.0 261.0 1.0 263.0 4.7 264.0 1.4 265.0 5.5 266.0 2.5 267.0 2.8 268.0 1.5 269.0 1.7 271.0 1.0 276.0 1.2 277.0 1.1 278.0 1.3 279.0 1.7 280.0 1.0 281.0 6.2 282.0 2.0 283.0 6.3 284.0 2.3 285.0 1.0 286.0 1.0 294.0 2.3 295.0 1.8 296.0 3.2 297.0 1.6 299.0 1.8 300.0 1.1 301.0 2.3 302.0 1.5 306.0 1.2 309.0 1.4 311.0 1.1 312.0 2.6 313.0 1.5 314.0 3.8 315.0 1.9 324.0 3.6 325.0 1.1 327.0 1.3 328.0 1.3 330.0 7.4 331.0 1.7 332.0 1.2 342.0 7.2 343.0 1.8 344.0 1.2 372.0 7.4 373.0 1.9 374.0 1.5 384.0 4.8 385.0 1.2 402.0 8.6 403.0 2.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C23 H30 O6 0.037 g : 0.5 ml DMSO-d6 21-acetoxy-11beta,17alpha-dihydroxy-1,4-pregnadiene-3,20-dione 
Assign. Shift(ppm)
A 7.325 B 6.164 C 5.918 D 5.41 E *1 5.068 F *1 4.72 G 4.71 J 4.291 K 2.54 to 2.48 L 2.295 M 2.097 N 2.02 P 1.893 Q 1.65 R 1.45 S 1.391 T 1.29 U 1.014 V 0.898 W 0.788 SIGNAL K OVERLAPPED BY SOLVENT PEAKS ASSIGNED BY H-H AND C-H COSY
Hz ppm Int.2932.74 7.339 121 2922.61 7.313 128 2469.60 6.180 95 2467.65 6.175 98 2459.47 6.155 93 2457.64 6.150 100 2365.36 5.919 133 2161.38 5.409 259 2035.52 5.094 108 2017.94 5.050 136 1903.44 4.763 122 1886.11 4.720 176 1882.93 4.712 103 1718.02 4.299 40 1714.97 4.292 55 1711.91 4.284 44 1013.18 2.536 35 1012.94 2.535 35 1009.03 2.525 53 1008.54 2.524 53 996.46 2.494 68 924.32 2.313 31 921.39 2.306 35 838.01 2.097 1000 817.38 2.046 53 813.72 2.037 37 809.69 2.026 52 809.33 2.026 52 807.98 2.022 51 803.83 2.012 35 802.73 2.009 37 802.25 2.008 37 762.94 1.910 35 752.69 1.884 42 749.51 1.876 39 668.21 1.672 68 665.89 1.667 79 654.91 1.639 91 653.20 1.635 81 652.83 1.634 81 646.73 1.619 35 577.03 1.444 34 571.29 1.430 32 555.91 1.391 629 364.99 0.914 39 363.16 0.909 35 361.69 0.906 42 353.88 0.886 39 350.83 0.878 39 314.94 0.789 500
in DMSO-d6
KBr disc
nujol mull
