4-Cholesten-3-one(601-57-0) 13C NMR
Product Name4-Cholesten-3-one
CAS601-57-0
Molecular FormulaC27H44O
Molecular Weight384.64
InChIInChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey NYOXRYYXRWJDKP-GYKMGIIDSA-N
SmilesC1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H]([C@H](C)CCCC(C)C)CC3)CC2
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MassMS-IW-7347 4-cholesten-3-one C27H44O (Mass of molecular ion: 384)
Source Temperature: 180 °C Sample Temperature: 190 °C Direct, 75 eV
18.0 4.8 27.0 1.6 28.0 2.1 29.0 4.4 39.0 2.0 41.0 14.1 42.0 1.6 43.0 16.8 53.0 2.7 55.0 20.1 56.0 2.7 57.0 12.6 65.0 1.3 67.0 10.8 68.0 2.3 69.0 12.6 70.0 1.5 71.0 6.6 77.0 4.8 78.0 1.3 79.0 12.0 80.0 2.3 81.0 16.4 82.0 2.9 83.0 7.7 85.0 1.8 91.0 11.6 92.0 2.4 93.0 13.5 94.0 5.8 95.0 21.1 96.0 3.3 97.0 6.5 105.0 11.9 106.0 5.3 107.0 16.6 108.0 6.5 109.0 15.2 110.0 2.7 111.0 5.4 115.0 1.5 117.0 3.6 118.0 1.8 119.0 9.9 120.0 6.6 121.0 15.3 122.0 10.4 123.0 14.3 124.0 100.0 125.0 11.1 128.0 1.2 129.0 2.2 130.0 1.1 131.0 6.4 132.0 2.4 133.0 11.4 134.0 9.1 135.0 19.5 136.0 7.0 137.0 9.9 138.0 3.1 141.0 1.1 142.0 1.1 143.0 2.9 144.0 1.5 145.0 6.3 146.0 3.4 147.0 19.2 148.0 12.5 149.0 17.0 150.0 3.0 151.0 2.0 155.0 1.4 156.0 1.3 157.0 3.1 158.0 1.7 159.0 6.3 160.0 2.9 161.0 6.7 162.0 3.4 163.0 5.4 164.0 1.1 165.0 2.1 169.0 1.2 170.0 1.1 171.0 2.7 172.0 1.3 173.0 5.3 174.0 4.2 175.0 5.7 176.0 2.9 177.0 3.5 179.0 1.5 183.0 1.3 184.0 1.0 185.0 2.6 186.0 1.4 187.0 7.6 188.0 2.8 189.0 4.0 190.0 1.2 191.0 2.1 193.0 2.3 197.0 1.7 199.0 1.7 200.0 1.2 201.0 4.2 202.0 3.5 203.0 2.8 205.0 1.8 206.0 2.5 207.0 1.2 211.0 5.2 212.0 2.4 213.0 2.8 214.0 1.1 215.0 3.2 216.0 1.9 217.0 1.9 219.0 1.7 225.0 1.2 226.0 1.8 227.0 1.8 228.0 1.6 229.0 43.0 230.0 12.7 231.0 4.5 232.0 1.3 233.0 1.2 243.0 3.4 244.0 5.2 245.0 7.3 246.0 2.2 247.0 7.2 248.0 2.1 253.0 3.8 255.0 1.3 257.0 3.3 258.0 1.6 259.0 1.5 260.0 22.4 261.0 32.6 262.0 6.7 263.0 1.3 269.0 2.1 270.0 1.0 271.0 10.9 272.0 2.9 273.0 1.3 274.0 1.2 275.0 1.6 286.0 2.8 298.0 1.5 299.0 8.9 300.0 3.8 301.0 1.1 302.0 1.2 327.0 5.8 328.0 1.8 340.0 1.2 341.0 1.2 342.0 21.3 343.0 6.0 351.0 1.8 356.0 1.4 364.0 1.1 366.0 4.5 367.0 2.5 368.0 2.4 369.0 9.2 370.0 2.7 382.0 1.6 384.0 61.2 385.0 19.6 386.0 3.8
in CDCl3
KBr disc
nujol mull
