7-KETOCHOLESTEROL(566-28-9) 1H NMR
Product Name7-KETOCHOLESTEROL
CAS566-28-9
Molecular FormulaC27H44O2
Molecular Weight400.65
InChIInChI=1/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/s3
InChIKey YIKKMWSQVKJCOP-TWXHVRDXNA-N
SmilesC[C@]12CC[C@]3([H])[C@]4(CC[C@H](O)CC4=CC(=O)[C@@]3([H])[C@]1([H])CC[C@]2([H])[C@H](C)CCCC(C)C)C |&1:1,4,6,9,16,18,22,24,r|
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MassMS-NW-6991 3beta-hydroxy-5-cholesten-7-one C27H44O2 (Mass of molecular ion: 400)
Source Temperature: 220 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 1.2 27.0 5.3 29.0 12.1 39.0 4.2 41.0 31.3 42.0 3.9 43.0 54.2 44.0 1.9 53.0 5.4 54.0 1.1 55.0 25.2 56.0 3.4 57.0 20.7 58.0 1.1 65.0 3.0 66.0 1.4 67.0 15.4 68.0 2.4 69.0 11.7 70.0 1.4 71.0 7.4 77.0 8.6 78.0 2.7 79.0 17.8 80.0 4.1 81.0 19.0 82.0 2.4 83.0 5.3 85.0 1.1 91.0 24.9 92.0 3.8 93.0 18.9 94.0 4.0 95.0 13.5 96.0 1.8 97.0 3.4 103.0 1.8 104.0 1.4 105.0 14.6 106.0 5.7 107.0 16.5 108.0 5.9 109.0 8.6 110.0 1.6 111.0 1.7 115.0 3.6 116.0 1.8 117.0 5.5 118.0 2.0 119.0 9.4 120.0 2.6 121.0 9.7 122.0 3.3 123.0 4.2 124.0 1.2 125.0 1.4 127.0 1.2 128.0 3.6 129.0 4.7 130.0 2.2 131.0 6.8 132.0 2.8 133.0 9.2 134.0 12.4 135.0 19.4 136.0 5.5 137.0 2.5 141.0 2.8 142.0 2.3 143.0 4.8 144.0 2.2 145.0 8.9 146.0 4.2 147.0 8.5 148.0 3.4 149.0 3.5 150.0 1.6 151.0 1.6 152.0 11.0 153.0 2.7 154.0 1.3 155.0 2.4 156.0 1.5 157.0 4.5 158.0 2.9 159.0 12.2 160.0 5.0 161.0 28.6 162.0 5.1 163.0 3.5 164.0 1.0 165.0 1.6 166.0 1.3 167.0 1.1 169.0 2.4 170.0 1.1 171.0 3.8 172.0 2.1 173.0 9.0 174.0 24.4 175.0 10.1 176.0 2.6 177.0 3.9 178.0 1.7 179.0 4.3 180.0 1.3 181.0 1.4 183.0 2.5 184.0 1.2 185.0 4.3 186.0 1.7 187.0 17.3 188.0 4.5 189.0 3.1 190.0 1.6 191.0 4.9 192.0 27.2 193.0 7.8 194.0 2.1 195.0 2.6 196.0 1.2 197.0 2.1 198.0 1.2 199.0 3.8 200.0 1.5 201.0 4.6 202.0 1.4 203.0 1.7 205.0 11.1 206.0 5.0 207.0 2.4 209.0 2.9 210.0 1.4 211.0 2.5 212.0 1.3 213.0 4.6 214.0 1.9 215.0 2.8 216.0 1.2 217.0 1.6 219.0 3.9 220.0 2.0 225.0 1.4 226.0 1.1 227.0 5.3 228.0 2.5 229.0 4.2 230.0 1.6 231.0 1.7 232.0 1.8 233.0 2.4 241.0 3.1 242.0 2.4 243.0 1.5 244.0 1.1 245.0 7.5 246.0 4.2 247.0 6.6 248.0 2.3 251.0 1.6 253.0 1.2 255.0 1.8 259.0 2.5 260.0 4.0 261.0 1.6 269.0 8.2 270.0 2.3 271.0 1.2 273.0 1.3 274.0 1.5 275.0 2.4 285.0 1.0 286.0 1.0 287.0 14.2 288.0 4.1 297.0 1.3 315.0 2.0 340.0 1.5 341.0 2.3 342.0 3.8 343.0 3.7 344.0 1.1 349.0 1.0 366.0 2.0 367.0 19.5 368.0 6.1 369.0 1.2 380.0 1.1 381.0 1.2 382.0 23.9 383.0 7.5 384.0 3.2 385.0 5.1 386.0 1.9 398.0 2.1 399.0 2.1 400.0 100.0 401.0 29.7 402.0 5.1
KBr disc
nujol mull
