Alclometasone Dipropionate(66734-13-2) MS
Product NameAlclometasone Dipropionate
CAS66734-13-2
Molecular FormulaC28H37ClO7
Molecular Weight521.04
InChIInChI=1/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/s3
InChIKey DJHCCTTVDRAMEH-ICCNVXKJNA-N
Smiles[C@@]1(OC(=O)CC)(C(=O)COC(=O)CC)[C@H](C)C[C@@]2([H])[C@]3([H])[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C |&1:0,14,17,19,21,30,32,34,37,r|
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MassMS-IW-4297 7alpha-chloro-11beta,17,21-trihydroxy-16alpha-methyl-1,4-pregnadiene-3,20-dione 17,21-dipropionate C28H37ClO7 (Mass of molecular ion: 520)
Source Temperature: 180 °C Sample Temperature: 160 °C Direct, 75 eV
17.0 3.3 18.0 19.2 26.0 2.0 27.0 6.3 28.0 10.0 29.0 26.6 30.0 1.5 36.0 9.6 38.0 3.6 39.0 1.0 41.0 4.0 43.0 7.7 44.0 2.1 45.0 3.6 53.0 1.6 55.0 6.9 56.0 6.8 57.0 100.0 58.0 3.8 65.0 1.1 67.0 2.7 69.0 3.9 71.0 2.2 73.0 5.1 74.0 7.7 77.0 3.3 79.0 3.3 81.0 3.9 82.0 1.1 83.0 2.8 85.0 1.7 87.0 3.5 91.0 6.5 92.0 1.1 93.0 4.4 94.0 1.1 95.0 5.4 96.0 1.5 97.0 2.6 99.0 1.1 101.0 1.0 103.0 1.2 105.0 4.4 107.0 6.7 108.0 3.1 109.0 4.8 110.0 1.2 111.0 5.3 115.0 9.4 116.0 1.8 117.0 2.6 119.0 3.0 120.0 2.0 121.0 25.4 122.0 5.4 123.0 3.0 125.0 1.6 127.0 1.7 128.0 2.3 129.0 2.6 130.0 1.1 131.0 3.5 132.0 1.4 133.0 4.7 134.0 3.9 135.0 6.1 136.0 1.4 137.0 2.7 139.0 1.1 141.0 2.6 142.0 1.2 143.0 2.1 144.0 2.1 145.0 7.0 146.0 2.4 147.0 10.3 148.0 2.0 149.0 2.8 151.0 1.1 152.0 1.4 153.0 1.9 155.0 2.2 157.0 3.6 158.0 3.7 159.0 9.5 160.0 2.1 161.0 5.3 162.0 1.1 163.0 2.4 165.0 2.1 166.0 1.3 167.0 1.5 169.0 2.3 170.0 2.0 171.0 19.5 172.0 4.0 173.0 5.6 174.0 1.4 175.0 3.4 177.0 2.2 178.0 1.2 179.0 1.9 181.0 2.9 182.0 1.0 183.0 2.3 184.0 1.6 185.0 11.2 186.0 2.3 187.0 3.9 188.0 1.7 189.0 2.5 191.0 1.3 193.0 1.5 194.0 1.0 195.0 2.2 196.0 1.2 197.0 2.8 199.0 1.3 203.0 5.8 204.0 1.3 205.0 1.8 207.0 3.1 208.0 1.8 209.0 4.0 210.0 1.5 211.0 4.0 212.0 1.3 213.0 1.4 215.0 1.3 219.0 1.1 221.0 5.1 222.0 3.8 223.0 7.7 224.0 2.7 225.0 3.4 226.0 1.0 227.0 1.3 229.0 1.0 233.0 1.2 234.0 1.1 235.0 3.0 236.0 5.8 237.0 12.8 238.0 4.4 239.0 3.6 240.0 1.0 241.0 1.3 245.0 1.0 247.0 1.5 248.0 1.4 249.0 1.8 251.0 2.3 252.0 1.0 253.0 1.6 254.0 1.2 255.0 1.6 256.0 1.4 257.0 1.0 259.0 1.6 260.0 1.2 261.0 2.5 262.0 9.7 263.0 4.4 264.0 1.6 265.0 1.8 267.0 2.8 274.0 1.1 275.0 3.3 276.0 2.0 277.0 25.2 278.0 6.9 279.0 6.8 280.0 2.2 281.0 1.3 289.0 1.4 290.0 1.3 291.0 1.4 292.0 1.3 293.0 3.9 294.0 2.0 295.0 25.8 296.0 6.4 297.0 3.4 298.0 1.7 301.0 1.0 303.0 1.9 305.0 1.6 307.0 1.9 308.0 1.1 309.0 1.1 311.0 1.6 312.0 1.2 313.0 15.0 314.0 3.7 315.0 5.9 316.0 1.5 317.0 1.0 318.0 2.1 319.0 1.8 320.0 1.0 321.0 2.1 323.0 9.4 324.0 2.1 325.0 1.7 329.0 1.0 331.0 40.1 332.0 9.8 333.0 15.6 334.0 4.0 335.0 1.6 336.0 3.4 337.0 2.1 338.0 1.2 341.0 2.7 343.0 1.1 345.0 1.1 347.0 1.5 349.0 5.3 350.0 1.3 351.0 4.2 352.0 1.4 354.0 4.2 355.0 1.5 359.0 6.0 360.0 1.3 361.0 2.9 369.0 1.9 372.0 2.2 374.0 1.0 377.0 1.3 387.0 1.0 390.0 4.2 391.0 1.2 392.0 1.9 397.0 7.9 398.0 2.2 405.0 2.0 410.0 2.0 433.0 22.2 434.0 5.9 435.0 8.0 436.0 1.8 446.0 1.3 484.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C28 H37 Cl O7 0.031 g : 0.5 ml CDCl3 7alpha-chloro-11beta,17,21-trihydroxy-16alpha-methyl-1,4-pregnadiene-3,20-dione17,21-dipropionate 
Assign. Shift(ppm)
A 7.290 B 6.313 C 6.093 D *1 4.859 E *1 4.825 F 4.569 G 4.495 I 3.231 J 3.092 K 2.684 L 2.492 M 2.387 N 2.336 P 2.13 Q 2.08 R 1.87 S 1.80 T 1.632 U 1.49 V 1.476 W 1.187 X 1.138 Y 1.133 Z 0.979 ASSIGNED BY C-H COSY
Hz ppm Int.2918.70 7.304 163 2908.57 7.278 176 2529.17 6.329 130 2527.34 6.324 131 2519.04 6.304 125 2517.21 6.299 133 2436.65 6.097 112 2435.06 6.093 176 2433.59 6.090 110 1955.81 4.894 35 1939.70 4.854 141 1931.52 4.834 230 1915.53 4.794 59 1825.93 4.569 69 1824.10 4.565 56 1823.61 4.564 56 1800.90 4.507 35 1797.85 4.499 83 1794.92 4.492 83 1791.75 4.484 36 1289.18 3.226 35 1246.58 3.120 36 1244.87 3.115 42 1242.68 3.110 42 1241.09 3.106 42 1232.30 3.084 49 1230.59 3.080 51 1228.39 3.074 49 1226.93 3.071 43 1080.81 2.705 66 1078.13 2.698 69 1066.53 2.669 60 1063.84 2.662 58 1007.45 2.521 92 999.88 2.502 311 992.43 2.484 341 984.86 2.465 117 966.06 2.418 54 964.84 2.415 58 958.37 2.399 180 957.28 2.396 192 950.81 2.380 199 949.83 2.377 201 946.41 2.369 41 943.24 2.361 95 942.38 2.359 85 935.18 2.340 63 932.37 2.333 62 924.07 2.313 40 921.02 2.305 40 859.62 2.151 34 855.47 2.141 45 847.78 2.122 46 844.60 2.114 34 839.36 2.101 44 836.55 2.094 66 825.20 2.065 54 821.90 2.057 51 819.09 2.050 38 770.02 1.927 42 761.23 1.905 31 749.02 1.875 67 738.16 1.848 66 733.52 1.836 76 730.83 1.829 77 725.83 1.817 49 722.17 1.808 115 721.80 1.807 115 719.36 1.800 98 716.55 1.793 64 661.13 1.655 50 657.71 1.646 50 649.66 1.626 47 646.48 1.618 46 606.45 1.518 36 602.29 1.508 42 598.51 1.498 39 594.24 1.487 74 589.97 1.477 1000 582.28 1.457 44 581.91 1.457 43 482.18 1.207 406 479.25 1.200 37 477.54 1.195 41 474.61 1.188 897 469.85 1.176 35 467.04 1.169 406 460.69 1.153 390 454.83 1.139 703 453.13 1.134 964 450.56 1.128 81 445.56 1.115 372 442.87 1.109 37 395.02 0.989 286 387.82 0.971 289
in CDCl3
KBr disc
nujol mull
