TETRAHYDROCORTISOL(53-02-1) IR2
Product NameTETRAHYDROCORTISOL
CAS53-02-1
Molecular FormulaC21H34O5
Molecular Weight366.49
InChIInChI=1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/s3
InChIKey AODPIQQILQLWGS-BEMFXAECNA-N
Smiles[C@@]12([H])CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])CC[C@@]21[H] |&1:0,4,10,13,15,17,21,24,28,r|
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MassMS-NW-7342 3alpha,11beta,17alpha,21-tetrahydroxy-5beta-pregnan-20-one C21H34O5 (Mass of molecular ion: 366)
Source Temperature: 170 °C Sample Temperature: 190 °C Direct, 75 eV
17.0 1.3 18.0 5.6 27.0 4.9 28.0 3.6 29.0 11.9 30.0 5.5 31.0 14.9 32.0 1.9 39.0 6.7 40.0 2.3 41.0 44.6 42.0 5.8 43.0 36.3 44.0 2.9 45.0 3.5 51.0 1.5 52.0 1.1 53.0 14.2 54.0 2.6 55.0 44.4 56.0 3.5 57.0 14.7 58.0 2.4 59.0 1.9 60.0 6.1 65.0 7.1 66.0 3.3 67.0 38.1 68.0 6.7 69.0 20.6 70.0 7.0 71.0 8.2 72.0 1.4 73.0 1.8 75.0 1.2 77.0 20.0 78.0 4.5 79.0 39.1 80.0 7.9 81.0 42.9 82.0 5.8 83.0 14.1 84.0 5.5 85.0 4.2 86.0 2.0 87.0 2.4 89.0 1.5 91.0 39.2 92.0 8.4 93.0 41.2 94.0 15.3 95.0 39.4 96.0 7.6 97.0 19.4 98.0 3.9 99.0 3.0 100.0 2.3 101.0 1.9 102.0 1.3 103.0 4.8 104.0 3.4 105.0 40.3 106.0 16.2 107.0 46.8 108.0 15.0 109.0 24.3 110.0 7.1 111.0 7.4 112.0 2.0 113.0 1.7 114.0 1.8 115.0 5.1 116.0 4.1 117.0 12.2 118.0 11.6 119.0 30.7 120.0 15.7 121.0 25.7 122.0 9.6 123.0 12.0 124.0 6.6 125.0 4.8 126.0 2.0 127.0 2.6 128.0 4.7 129.0 8.3 130.0 4.4 131.0 23.9 132.0 11.3 133.0 25.3 134.0 11.9 135.0 15.8 136.0 5.4 137.0 6.8 138.0 3.1 139.0 2.6 140.0 1.1 141.0 3.4 142.0 2.8 143.0 13.8 144.0 9.3 145.0 29.5 146.0 11.5 147.0 24.2 148.0 8.6 149.0 16.2 150.0 4.2 151.0 4.7 152.0 1.7 153.0 1.7 154.0 1.4 155.0 4.2 156.0 3.8 157.0 18.4 158.0 8.8 159.0 25.5 160.0 11.2 161.0 15.4 162.0 5.4 163.0 10.7 164.0 2.9 165.0 4.0 166.0 1.4 167.0 1.5 168.0 1.1 169.0 6.1 170.0 3.3 171.0 17.3 172.0 11.8 173.0 19.0 174.0 38.6 175.0 18.5 176.0 4.7 177.0 8.1 178.0 3.0 179.0 2.4 180.0 1.2 181.0 2.4 182.0 2.8 183.0 5.5 184.0 2.9 185.0 14.6 186.0 7.6 187.0 11.3 188.0 5.8 189.0 7.0 190.0 3.3 191.0 3.7 192.0 2.4 193.0 1.7 195.0 3.5 196.0 1.6 197.0 8.8 198.0 3.6 199.0 13.4 200.0 6.3 201.0 9.9 202.0 4.1 203.0 4.5 204.0 2.7 205.0 2.6 206.0 1.5 207.0 1.5 208.0 1.1 209.0 3.4 210.0 1.9 211.0 13.6 212.0 7.3 213.0 53.9 214.0 15.2 215.0 15.6 216.0 7.1 217.0 6.8 218.0 3.3 219.0 6.2 220.0 1.6 221.0 1.9 222.0 1.2 223.0 2.0 224.0 2.3 225.0 5.4 226.0 19.5 227.0 26.4 228.0 79.4 229.0 23.9 230.0 5.7 231.0 12.4 232.0 10.4 233.0 5.3 234.0 1.8 235.0 1.9 236.0 1.1 237.0 4.1 238.0 2.2 239.0 4.4 240.0 2.6 241.0 4.1 242.0 3.7 243.0 5.9 244.0 7.2 245.0 9.0 246.0 100.0 247.0 20.5 248.0 3.4 249.0 1.8 251.0 3.8 252.0 3.2 253.0 27.7 254.0 7.9 255.0 10.1 256.0 4.3 257.0 4.1 258.0 4.4 259.0 3.3 260.0 2.3 261.0 2.2 262.0 3.7 263.0 1.6 264.0 1.3 265.0 1.3 266.0 1.2 267.0 3.1 268.0 1.4 269.0 5.6 270.0 8.6 271.0 53.6 272.0 15.3 273.0 10.0 274.0 4.4 275.0 2.9 276.0 3.5 277.0 1.3 279.0 2.6 281.0 5.9 282.0 6.3 283.0 5.6 284.0 3.2 285.0 3.7 286.0 1.4 287.0 2.5 288.0 5.8 289.0 21.8 290.0 6.1 291.0 1.2 292.0 1.3 294.0 2.3 297.0 4.2 298.0 1.7 299.0 7.1 300.0 10.2 301.0 7.1 302.0 3.0 303.0 2.4 306.0 12.9 307.0 6.8 308.0 1.3 312.0 9.4 313.0 2.9 315.0 5.3 316.0 1.9 317.0 2.7 318.0 5.8 319.0 5.6 320.0 1.9 330.0 10.0 331.0 2.8 332.0 1.0 333.0 2.1 334.0 1.5 336.0 8.9 337.0 2.0 348.0 7.7 349.0 1.9 366.0 16.9 367.0 4.4
KBr disc
nujol mull
