11-DEHYDROCORTICOSTERONE(72-23-1) 13C NMR
Product Name11-DEHYDROCORTICOSTERONE
CAS72-23-1
Molecular FormulaC21H28O4
Molecular Weight344.44
InChIInChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1
InChIKey FUFLCEKSBBHCMO-KJQYFISQSA-N
SmilesC1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1=O)(C)[C@@H](C(=O)CO)CC3)CC2
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MassMS-NW-7368 21-hydroxy-4-pregnene-3,11,20-trione C21H28O4 (Mass of molecular ion: 344)
Source Temperature: 190 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 1.2 18.0 4.6 27.0 12.8 28.0 2.2 29.0 11.9 31.0 21.8 39.0 19.2 40.0 4.5 41.0 46.2 42.0 2.7 43.0 16.3 45.0 1.1 51.0 6.1 52.0 4.0 53.0 23.8 54.0 2.9 55.0 45.2 56.0 2.4 57.0 3.1 63.0 2.3 64.0 1.5 65.0 14.5 66.0 5.4 67.0 27.9 68.0 5.4 69.0 10.5 70.0 1.0 71.0 2.4 75.0 2.3 77.0 35.8 78.0 10.3 79.0 41.9 80.0 8.2 81.0 38.2 82.0 4.0 83.0 4.6 85.0 1.8 86.0 2.8 86.5 1.2 87.0 2.3 89.0 1.7 90.0 1.2 91.0 56.2 92.0 8.8 93.0 24.2 93.5 2.3 94.0 5.3 95.0 30.6 96.0 4.2 97.0 5.4 99.0 1.2 100.0 1.6 100.5 1.7 101.0 2.0 102.0 1.3 103.0 6.5 104.0 4.1 105.0 33.9 106.0 8.4 106.5 1.5 107.0 22.8 108.0 6.0 109.0 9.7 110.0 1.8 111.0 2.1 115.0 9.7 116.0 4.5 117.0 13.6 118.0 4.1 119.0 20.0 120.0 6.3 121.0 48.6 122.0 45.4 123.0 16.7 124.0 2.9 125.0 2.5 127.0 2.5 128.0 6.7 128.5 1.0 129.0 8.2 130.0 3.4 131.0 12.6 132.0 4.3 133.0 22.8 134.0 10.2 135.0 18.1 136.0 6.5 137.0 5.2 138.0 1.0 139.0 2.2 141.0 3.5 142.0 2.5 142.5 2.0 143.0 8.8 144.0 3.0 145.0 14.4 146.0 4.0 147.0 31.8 148.0 6.2 149.0 12.9 150.0 2.3 151.0 7.4 152.0 1.7 153.0 1.8 154.0 1.0 155.0 3.1 156.0 1.3 156.5 1.1 157.0 5.4 158.0 2.4 159.0 15.9 160.0 7.3 161.0 30.1 162.0 7.9 163.0 18.8 164.0 3.0 165.0 2.3 167.0 1.3 169.0 2.6 170.0 1.0 171.0 9.8 172.0 2.6 173.0 11.5 174.0 3.4 175.0 6.1 176.0 2.1 177.0 5.5 178.0 1.3 179.0 1.1 181.0 1.4 183.0 3.2 184.0 1.1 185.0 4.1 186.0 2.9 187.0 6.0 188.0 2.2 189.0 13.7 190.0 2.6 191.0 3.0 193.0 1.3 195.0 2.8 197.0 3.1 198.0 1.1 199.0 4.0 200.0 1.7 201.0 3.1 202.0 1.4 203.0 1.5 205.0 1.4 207.0 2.2 208.0 2.9 209.0 7.1 210.0 1.5 211.0 3.4 212.0 1.2 213.0 3.2 214.0 1.2 215.0 3.9 216.0 1.0 222.0 2.5 223.0 4.9 224.0 1.4 225.0 5.4 226.0 1.6 227.0 9.0 228.0 2.2 229.0 2.5 230.0 1.1 237.0 1.5 239.0 5.1 240.0 1.6 241.0 7.3 242.0 2.3 243.0 6.2 244.0 1.7 249.0 2.5 250.0 1.1 251.0 1.3 255.0 1.6 257.0 5.5 258.0 4.1 259.0 1.9 265.0 1.0 267.0 23.0 268.0 5.4 269.0 1.7 271.0 1.4 273.0 1.4 283.0 2.0 284.0 1.6 285.0 63.1 286.0 16.2 287.0 4.0 288.0 1.5 297.0 1.3 300.0 1.2 301.0 2.1 302.0 2.9 311.0 1.7 312.0 1.6 313.0 100.0 314.0 22.6 315.0 5.1 316.0 2.3 326.0 1.0 327.0 1.1 328.0 1.1 329.0 3.5 330.0 8.2 331.0 2.2 342.0 1.2 344.0 28.1 345.0 7.3 346.0 1.9 358.0 1.7 360.0 1.0
in CDCl3
KBr disc
nujol mull
