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DEXAMETHASONE ACETATE, MONOHYDRATE(55812-90-3) MS
Product NameDEXAMETHASONE ACETATE, MONOHYDRATE
CAS55812-90-3
Molecular FormulaC24H31FO6.H2O
Molecular Weight452.52
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MassMS2014-05033CW 9alpha-fluoro-11beta,17,21-trihydroxy-16alpha-methyl-1,4-pregnadiene-3,20-dione 21-monoacetate C24H31FO6 (Mass of molecular ion: 434)
Source Temperature: 250 °C Sample Temperature: 50 °C Direct, 70 eV
27.0 1.0 28.0 1.4 29.0 1.4 39.0 1.6 41.0 7.1 42.0 2.1 43.0 40.3 44.0 1.2 45.0 1.2 53.0 3.6 55.0 7.1 57.0 2.1 59.0 1.3 60.0 1.0 65.0 2.6 67.0 4.3 69.0 6.6 70.0 1.5 71.0 2.4 73.0 3.1 77.0 8.5 78.0 1.8 79.0 5.7 81.0 4.4 83.0 2.5 84.0 1.1 85.0 2.1 88.0 2.7 91.0 18.0 92.0 4.2 93.0 6.5 94.0 1.5 95.0 6.0 96.0 1.8 97.0 3.3 99.0 1.9 100.0 1.1 101.0 4.7 102.0 1.2 103.0 3.0 104.0 1.0 105.0 6.4 106.0 1.7 107.0 9.8 108.0 3.9 109.0 8.8 110.0 1.9 111.0 5.0 112.0 1.0 113.0 2.2 115.0 5.3 116.0 2.5 117.0 8.1 118.0 1.3 119.0 4.7 120.0 4.8 121.0 100.0 122.0 84.8 123.0 13.9 124.0 3.1 125.0 4.6 126.0 1.1 127.0 3.4 128.0 3.4 129.0 3.9 130.0 2.6 131.0 5.8 132.0 2.0 133.0 8.4 134.0 12.6 135.0 27.8 136.0 7.4 137.0 7.0 138.0 2.1 139.0 8.2 140.0 1.5 141.0 4.5 142.0 1.8 143.0 3.2 144.0 2.3 145.0 8.1 146.0 6.2 147.0 33.2 148.0 5.5 149.0 4.5 150.0 2.2 151.0 3.7 152.0 3.8 153.0 5.0 154.0 1.4 155.0 2.6 156.0 1.1 157.0 3.4 158.0 3.4 159.0 14.5 160.0 12.5 161.0 10.4 162.0 2.3 163.0 6.5 164.0 2.4 165.0 6.6 166.0 2.8 167.0 2.8 168.0 1.1 169.0 2.7 170.0 1.5 171.0 7.8 172.0 3.0 173.0 7.7 174.0 2.6 175.0 4.4 176.0 1.7 177.0 4.5 178.0 2.8 179.0 5.9 180.0 1.9 181.0 3.0 182.0 1.4 183.0 3.0 184.0 3.0 185.0 9.7 186.0 7.3 187.0 13.0 188.0 3.7 189.0 7.7 190.0 2.3 191.0 5.5 192.0 1.8 193.0 4.4 194.0 1.7 195.0 3.9 196.0 2.0 197.0 5.2 198.0 2.5 199.0 4.2 200.0 1.8 201.0 2.4 202.0 3.3 203.0 5.5 204.0 2.3 205.0 3.9 206.0 1.8 207.0 4.4 208.0 5.1 209.0 6.0 210.0 2.9 211.0 7.1 212.0 3.7 213.0 8.2 214.0 2.8 215.0 3.7 216.0 1.2 217.0 1.7 219.0 1.6 220.0 1.0 221.0 5.1 222.0 2.9 223.0 24.9 224.0 7.4 225.0 11.2 226.0 5.8 227.0 7.0 228.0 2.2 229.0 2.2 231.0 1.2 233.0 2.4 235.0 4.2 236.0 10.2 237.0 11.0 238.0 7.3 239.0 8.6 240.0 3.5 241.0 8.1 242.0 7.5 243.0 4.4 244.0 1.8 245.0 1.3 247.0 1.3 249.0 2.6 250.0 1.4 251.0 3.7 252.0 1.9 253.0 10.6 254.0 6.6 255.0 9.1 256.0 4.6 257.0 4.0 258.0 1.4 259.0 1.2 261.0 1.7 262.0 1.8 263.0 2.5 264.0 1.2 265.0 4.1 266.0 3.4 267.0 5.3 268.0 2.4 269.0 2.7 270.0 1.0 271.0 1.2 273.0 1.4 274.0 1.8 275.0 3.7 276.0 1.5 277.0 7.7 278.0 2.6 279.0 2.8 280.0 2.2 281.0 4.4 282.0 4.0 283.0 3.1 284.0 2.9 285.0 3.2 286.0 1.4 290.0 1.0 291.0 1.5 293.0 4.2 294.0 2.0 295.0 12.6 296.0 3.7 297.0 3.6 298.0 1.2 299.0 1.1 301.0 1.1 303.0 1.6 304.0 4.1 305.0 1.6 306.0 1.3 307.0 2.1 308.0 2.0 309.0 1.5 311.0 2.5 312.0 5.3 313.0 8.1 314.0 2.2 315.0 33.9 316.0 7.5 317.0 1.4 318.0 1.5 321.0 1.6 323.0 1.2 324.0 2.0 325.0 2.2 326.0 2.3 327.0 1.6 328.0 1.1 330.0 2.2 331.0 3.7 332.0 1.6 333.0 15.3 334.0 3.7 336.0 2.4 337.0 1.1 338.0 2.4 339.0 2.2 340.0 1.2 341.0 1.3 342.0 3.6 343.0 1.4 346.0 1.7 347.0 1.9 354.0 7.5 355.0 2.9 356.0 1.7 359.0 1.2 362.0 3.3 364.0 1.1 374.0 4.5 375.0 1.5 384.0 9.8 385.0 2.5 386.0 1.3 414.0 12.5 415.0 3.4 416.0 1.1 434.0 3.3 435.0 1.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C24 H31 F O6 0.037 g : 0.5 ml DMSO-d6 9alpha-fluoro-11beta,17,21-trihydroxy-16alpha-methyl-1,4-pregnadiene-3,20-dione21-monoacetate 
Assign. Shift(ppm)
A 7.301 B 6.230 C 6.012 D 5.40 E 5.16 F *1 5.025 G *1 4.782 J 4.15 K 2.88 L 2.62 M 2.43 to 2.28 N 2.20 to 2.09 P 2.093 Q 1.77 R 1.63 S 1.56 T 1.489 U 1.35 V 1.072 W 0.883 X 0.789 assigned by H-H COSY. J(A,B)=10.1 Hz J(B,C)=2.0 Hz J(D,J)=4.9 Hz J(F,G)=-17.6 Hz J(L,M)=-13.7 Hz J(L,Q)=6.0 Hz J(Q,U)=-12.8 Hz J(R,V)=-11.7 Hz J(S,N)=-13.6 Hz J(M,U)=4.9 Hz J(V,N)=8.4 Hz J(V,K)=4.0 Hz J(K,X)=7.2 Hz
Hz ppm Int.2922.97 7.314 128 2912.84 7.289 135 2496.09 6.246 93 2494.14 6.241 95 2485.96 6.221 90 2484.01 6.216 96 2402.71 6.013 142 2161.99 5.410 76 2157.84 5.400 78 2063.35 5.163 262 2018.55 5.051 109 2000.98 5.007 149 1919.19 4.803 131 1901.61 4.759 105 1152.59 2.884 34 936.77 2.344 41 932.01 2.333 42 924.32 2.313 44 919.31 2.301 33 918.82 2.300 35 918.21 2.298 35 875.12 2.190 33 864.87 2.165 41 861.69 2.157 44 861.21 2.155 44 857.67 2.147 41 853.76 2.137 38 845.58 2.116 37 845.34 2.116 37 836.55 2.094 1000 658.69 1.649 42 658.33 1.648 42 646.48 1.618 41 632.69 1.584 55 632.32 1.583 55 631.47 1.581 55 618.53 1.548 50 595.46 1.490 656 428.47 1.073 41 353.03 0.884 564 319.09 0.799 261 311.89 0.781 260
in DMSO-d6
KBr disc
nujol mull
