Prednisolone succinate(2920-86-7) IR1
Product NamePrednisolone succinate
CAS2920-86-7
Molecular FormulaC25H32O8
Molecular Weight460.52
InChIInChI=1/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/s3
InChIKey APGDTXUMTIZLCJ-HBKYLYRJNA-N
Smiles[C@]12(C)C[C@@H]([C@]3([H])[C@@]4(C)C=CC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)COC(=O)CCC(=O)O)O |&1:0,3,4,6,16,18,22,r|
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MassMS-IW-3432 21-(3-carboxypropionyloxy)-11beta,17-dihydroxy-1,4-pregnadiene-3,20-dione C25H32O8 (Mass of molecular ion: 460)
Source Temperature: 170 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 4.2 26.0 2.7 27.0 6.0 28.0 17.1 29.0 8.9 30.0 3.7 31.0 2.2 39.0 3.3 41.0 10.6 42.0 2.4 43.0 12.2 44.0 1.2 45.0 4.5 51.0 1.3 53.0 5.0 55.0 17.4 56.0 10.0 57.0 3.6 65.0 3.9 66.0 1.0 67.0 6.0 68.0 1.5 69.0 4.8 70.0 1.0 71.0 2.1 72.0 1.2 73.0 5.6 74.0 3.6 77.0 10.3 78.0 2.5 79.0 8.6 80.0 1.5 81.0 6.4 82.0 1.2 83.0 2.8 85.0 1.2 87.0 1.0 91.0 19.8 92.0 3.8 93.0 8.3 94.0 3.2 95.0 7.5 96.0 1.7 97.0 3.9 99.0 1.1 100.0 4.1 101.0 9.8 102.0 1.0 103.0 3.1 104.0 1.3 105.0 9.7 106.0 5.7 107.0 14.0 108.0 4.1 109.0 7.2 110.0 2.0 111.0 3.2 115.0 5.2 116.0 2.2 117.0 6.2 118.0 1.7 119.0 11.4 120.0 5.6 121.0 74.0 122.0 100.0 123.0 15.0 124.0 4.0 125.0 2.2 127.0 1.9 128.0 3.7 129.0 4.0 130.0 1.5 131.0 6.5 132.0 3.3 133.0 9.7 134.0 12.9 135.0 19.9 136.0 7.2 137.0 3.8 138.0 1.9 139.0 1.6 141.0 2.4 142.0 1.7 143.0 3.8 144.0 2.5 145.0 9.1 146.0 7.2 147.0 31.8 148.0 5.3 149.0 5.4 150.0 1.6 151.0 1.9 152.0 1.8 153.0 2.4 155.0 1.7 157.0 4.8 158.0 3.0 159.0 9.4 160.0 6.5 161.0 12.2 162.0 2.9 163.0 4.4 164.0 1.1 165.0 2.8 166.0 1.1 167.0 1.8 169.0 1.5 170.0 1.1 171.0 8.4 172.0 3.8 173.0 8.7 174.0 2.9 175.0 5.7 176.0 1.4 177.0 4.2 178.0 1.8 179.0 2.7 181.0 1.6 183.0 1.8 184.0 1.5 185.0 4.7 186.0 4.0 187.0 4.4 188.0 1.6 189.0 4.1 190.0 4.9 191.0 3.3 192.0 1.1 193.0 2.0 195.0 8.0 196.0 2.1 197.0 3.2 198.0 1.5 199.0 2.8 200.0 1.1 201.0 1.2 202.0 1.0 203.0 3.8 207.0 2.9 208.0 1.7 209.0 7.8 210.0 2.6 211.0 4.0 212.0 2.2 213.0 3.0 214.0 1.1 215.0 1.1 221.0 2.7 222.0 1.7 223.0 6.2 224.0 5.2 225.0 12.5 226.0 3.9 227.0 4.5 228.0 1.6 229.0 1.2 235.0 1.0 236.0 1.3 237.0 3.0 238.0 6.7 239.0 6.5 240.0 6.2 241.0 2.5 242.0 1.3 243.0 1.1 249.0 1.6 250.0 1.6 251.0 3.2 252.0 1.2 253.0 3.2 254.0 1.5 255.0 3.4 256.0 1.8 257.0 1.7 263.0 2.5 264.0 1.2 265.0 9.1 266.0 6.0 267.0 4.0 268.0 1.4 269.0 1.1 278.0 1.4 279.0 1.4 281.0 2.7 282.0 1.4 283.0 7.3 284.0 2.1 291.0 1.1 293.0 1.9 294.0 1.6 295.0 7.1 296.0 3.2 297.0 1.4 299.0 1.1 300.0 1.7 301.0 4.4 302.0 1.6 306.0 1.5 307.0 1.7 309.0 2.1 311.0 1.5 312.0 3.0 313.0 2.5 314.0 1.9 324.0 7.8 325.0 2.8 326.0 1.0 328.0 1.0 330.0 7.9 331.0 1.8 332.0 1.1 342.0 4.4 343.0 1.1 360.0 2.5 442.0 1.9 460.0 2.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C25 H32 O8 0.048 g : 0.5 ml DMSO-d6 21-(3-carboxypropionyloxy)-11beta,17-dihydroxy-1,4-pregnadiene-3,20-dione 
Assign. Shift(ppm)
A 12.2 B 7.319 C 6.165 D 5.919 E 5.41 F *1 5.083 G *1 4.770 J 4.73 K 4.291 M *1 2.62 N *1 2.54 to 2.48 P 2.295 Q 2.04 R 1.895 S 1.48 T 1.44 U 1.391 V 1.30 W 1.015 X 0.896 Y 0.789 ASSIGNED BY H-H AND C-H COSY SOLVENT PEAKS OVERLAPPED AT 2.5 PPM
Hz ppm Int.4895.49 12.250 40 2930.30 7.333 189 2920.22 7.307 198 2469.82 6.180 137 2467.99 6.176 138 2459.74 6.155 132 2457.91 6.151 137 2365.60 5.920 221 2161.73 5.410 205 2041.57 5.109 170 2023.99 5.065 216 1914.82 4.792 186 1897.42 4.748 170 1892.48 4.736 120 1889.00 4.727 121 1717.92 4.299 69 1715.17 4.292 92 1712.24 4.285 73 1056.32 2.644 74 1054.12 2.638 79 1049.36 2.626 194 1047.35 2.621 163 1042.03 2.608 193 1021.89 2.557 32 1013.28 2.536 71 1007.23 2.521 326 995.33 2.491 182 994.23 2.488 174 984.15 2.463 45 982.69 2.459 41 924.44 2.314 50 921.51 2.306 57 911.62 2.282 45 909.60 2.276 39 908.32 2.273 41 817.66 2.046 83 809.41 2.026 84 808.86 2.024 84 808.50 2.024 84 807.95 2.022 84 802.27 2.008 58 766.73 1.919 47 763.44 1.911 56 753.36 1.886 70 750.25 1.878 61 669.66 1.676 108 667.46 1.671 124 664.34 1.663 83 656.47 1.643 171 654.27 1.638 140 646.76 1.619 55 584.85 1.464 45 576.06 1.442 57 570.56 1.428 55 567.08 1.419 32 566.72 1.419 32 556.28 1.392 1000 528.07 1.322 40 522.21 1.307 36 516.71 1.293 41 510.67 1.278 30 414.14 1.037 38 410.11 1.027 39 400.95 1.004 37 396.92 0.994 36 365.23 0.914 66 362.12 0.907 69 354.43 0.887 68 351.13 0.879 65 315.60 0.790 802
in DMSO-d6
KBr disc
nujol mull
