CORTEXOLONE(152-58-9) 1H NMR
Product NameCORTEXOLONE
CAS152-58-9
Molecular FormulaC21H30O4
Molecular Weight346.46
InChIInChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKey WHBHBVVOGNECLV-OBQKJFGGSA-N
SmilesC1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@](O)(C(=O)CO)CC3)CC2
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MassMS-IW-3472 17,21-dihydroxy-4-pregnene-3,20-dione C21H30O4 (Mass of molecular ion: 346)
Source Temperature: 190 °C Sample Temperature: 190 °C Direct, 75 eV
18.0 3.6 27.0 5.3 28.0 3.5 29.0 12.3 30.0 5.6 31.0 7.8 32.0 1.4 39.0 9.4 40.0 2.1 41.0 27.5 42.0 5.2 43.0 15.0 45.0 1.4 51.0 2.9 52.0 2.1 53.0 14.0 54.0 2.3 55.0 28.4 56.0 1.9 57.0 3.9 58.0 1.2 60.0 5.8 63.0 1.0 65.0 9.0 66.0 4.0 67.0 25.0 68.0 3.6 69.0 6.9 71.0 3.8 73.0 1.4 77.0 26.5 78.0 6.9 79.0 38.6 80.0 6.1 81.0 21.2 82.0 3.3 83.0 7.0 84.0 1.3 85.0 2.3 86.0 3.9 87.0 3.2 89.0 1.0 91.0 43.0 92.0 8.2 93.0 29.5 93.5 1.3 94.0 9.9 95.0 22.8 96.0 6.0 97.0 24.6 98.0 2.6 99.0 2.0 100.0 1.4 101.0 1.9 103.0 4.8 104.0 3.1 105.0 32.5 106.0 10.4 107.0 35.9 108.0 12.4 109.0 31.6 110.0 7.9 111.0 7.0 112.0 1.0 113.0 1.9 114.0 1.0 115.0 7.3 116.0 3.5 117.0 11.8 118.0 4.9 119.0 25.5 120.0 11.7 121.0 28.3 122.0 21.8 123.0 35.6 124.0 66.9 125.0 9.7 126.0 1.9 127.0 3.0 128.0 5.2 129.0 8.2 129.5 2.2 130.0 3.8 131.0 17.4 132.0 6.1 133.0 20.8 134.0 11.8 135.0 15.0 136.0 16.2 137.0 13.6 138.0 3.9 139.0 1.6 141.0 3.6 142.0 2.8 143.0 8.5 144.0 7.3 145.0 24.5 146.0 10.8 147.0 25.6 148.0 28.9 149.0 20.4 150.0 11.4 151.0 3.8 152.0 1.6 153.0 1.4 155.0 4.2 156.0 2.9 157.0 9.0 158.0 4.3 159.0 16.4 160.0 6.9 161.0 13.7 162.0 11.0 163.0 12.7 164.0 4.6 165.0 3.6 166.0 1.1 167.0 1.2 169.0 4.1 170.0 2.8 171.0 8.0 172.0 4.6 173.0 14.8 174.0 12.0 175.0 12.0 176.0 5.3 177.0 5.2 178.0 1.8 179.0 1.5 180.0 1.3 181.0 1.7 182.0 1.0 183.0 5.1 184.0 2.8 185.0 9.0 186.0 5.3 187.0 14.9 188.0 6.8 189.0 5.9 190.0 3.7 191.0 2.6 192.0 2.0 193.0 1.9 195.0 2.4 196.0 1.1 197.0 4.5 198.0 3.5 199.0 6.4 200.0 11.6 201.0 21.3 202.0 8.6 203.0 6.1 204.0 2.3 205.0 1.5 209.0 3.3 210.0 1.3 211.0 9.4 212.0 4.1 213.0 8.6 214.0 4.7 215.0 9.9 216.0 6.1 217.0 3.1 218.0 1.0 223.0 1.8 224.0 2.6 225.0 6.4 226.0 6.5 227.0 12.6 228.0 6.4 229.0 50.7 230.0 13.8 231.0 5.8 232.0 1.9 235.0 1.0 237.0 1.3 238.0 1.1 239.0 2.4 240.0 2.3 241.0 3.4 242.0 41.3 243.0 28.3 244.0 74.6 245.0 17.5 246.0 4.1 247.0 1.1 251.0 3.0 252.0 1.5 253.0 5.5 254.0 1.9 255.0 2.5 256.0 2.6 257.0 3.0 258.0 6.0 259.0 3.5 260.0 1.8 265.0 2.2 267.0 3.8 268.0 4.3 269.0 16.4 270.0 6.7 271.0 11.9 272.0 11.7 273.0 4.1 274.0 16.1 275.0 3.2 280.0 1.6 281.0 1.6 283.0 6.6 284.0 2.4 285.0 4.7 286.0 54.0 287.0 63.5 288.0 16.1 289.0 2.4 295.0 1.2 296.0 1.0 297.0 8.1 298.0 16.8 299.0 13.0 300.0 4.8 301.0 11.9 302.0 3.0 310.0 1.0 313.0 3.9 314.0 9.0 315.0 2.8 316.0 100.0 317.0 22.4 318.0 4.4 328.0 11.4 329.0 2.9 330.0 1.2 331.0 1.6 346.0 20.3 347.0 4.8
in CDCl3
KBr disc
nujol mull
