Stigmasterol(83-48-7) IR1
Product NameStigmasterol
CAS83-48-7
Molecular FormulaC29H48O
Molecular Weight412.7
InChIInChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/s3
InChIKey HCXVJBMSMIARIN-QWQGQINMNA-N
SmilesC[C@]12CC[C@]3([H])[C@]4(CC[C@H](O)CC4=CC[C@@]3([H])[C@]1([H])CC[C@]2([H])[C@H](C)/C=C/[C@@H](CC)C(C)C)C |&1:1,4,6,9,15,17,21,23,27,r|
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MassMS-NW-2317 24-ethyl-5,22-cholestadien-3beta-ol C29H48O (Mass of molecular ion: 412)
Source Temperature: 240 °C Sample Temperature: 190 °C Direct, 75 eV
17.0 3.7 18.0 18.6 27.0 7.3 28.0 3.3 29.0 13.6 39.0 6.8 40.0 1.6 41.0 45.6 42.0 2.8 43.0 44.6 44.0 1.5 51.0 1.2 53.0 10.0 54.0 2.0 55.0 100.0 56.0 5.4 57.0 25.4 58.0 1.3 65.0 4.5 66.0 1.9 67.0 35.1 68.0 5.8 69.0 63.2 70.0 6.2 71.0 15.5 77.0 12.5 78.0 3.5 79.0 28.7 80.0 5.6 81.0 73.8 82.0 12.5 83.0 86.8 84.0 9.2 85.0 9.8 91.0 31.0 92.0 6.8 93.0 34.3 94.0 9.9 95.0 44.8 96.0 10.8 97.0 42.8 98.0 4.9 99.0 1.1 103.0 2.6 104.0 2.3 105.0 36.6 106.0 9.1 107.0 38.0 108.0 8.7 109.0 31.7 110.0 10.4 111.0 8.3 112.0 1.2 115.0 3.9 116.0 2.2 117.0 11.0 118.0 5.5 119.0 23.3 120.0 12.1 121.0 30.1 122.0 8.0 123.0 26.5 124.0 6.9 125.0 4.3 127.0 1.2 128.0 4.7 129.0 7.7 130.0 4.0 131.0 21.4 132.0 6.7 133.0 39.6 134.0 8.5 135.0 21.5 136.0 4.2 137.0 13.7 138.0 4.8 139.0 14.7 140.0 2.2 141.0 5.8 142.0 4.0 143.0 14.4 144.0 6.0 145.0 37.8 146.0 11.7 147.0 33.9 148.0 6.8 149.0 12.9 150.0 2.2 151.0 13.0 152.0 2.4 153.0 1.3 155.0 5.6 156.0 2.5 157.0 14.4 158.0 10.0 159.0 39.1 160.0 11.3 161.0 20.4 162.0 5.0 163.0 13.3 164.0 2.8 165.0 4.3 166.0 5.9 167.0 1.5 169.0 3.5 170.0 1.8 171.0 8.0 172.0 3.4 173.0 13.1 174.0 4.6 175.0 10.3 176.0 3.8 177.0 7.0 178.0 3.5 179.0 1.6 180.0 1.6 181.0 1.7 182.0 1.0 183.0 3.4 184.0 1.4 185.0 8.1 186.0 3.1 187.0 8.0 188.0 2.4 189.0 7.9 190.0 1.7 191.0 4.2 192.0 1.4 193.0 1.3 195.0 1.7 196.0 1.0 197.0 4.8 198.0 2.4 199.0 11.5 200.0 3.4 201.0 8.2 202.0 3.0 203.0 4.2 204.0 1.1 205.0 2.7 207.0 1.1 209.0 1.8 210.0 1.1 211.0 8.2 212.0 3.6 213.0 19.3 214.0 5.4 215.0 8.6 216.0 2.6 217.0 5.4 218.0 1.4 219.0 1.9 223.0 1.1 225.0 3.4 226.0 2.5 227.0 6.8 228.0 8.0 229.0 9.7 230.0 4.0 231.0 7.5 232.0 2.9 233.0 2.1 234.0 1.3 235.0 1.3 237.0 2.4 238.0 1.2 239.0 5.5 240.0 3.3 241.0 6.5 242.0 2.2 243.0 4.6 244.0 2.0 245.0 4.2 246.0 3.0 247.0 1.9 248.0 1.0 249.0 3.1 250.0 1.5 251.0 5.1 252.0 2.9 253.0 21.3 254.0 9.6 255.0 63.5 256.0 15.0 257.0 6.3 258.0 6.9 259.0 2.8 267.0 5.2 268.0 2.0 269.0 4.6 270.0 7.0 271.0 24.4 272.0 13.3 273.0 11.6 274.0 2.7 275.0 1.7 279.0 2.2 280.0 1.5 281.0 5.4 282.0 5.5 283.0 7.5 284.0 2.5 285.0 4.6 286.0 2.2 287.0 1.3 289.0 1.1 295.0 2.2 296.0 2.0 297.0 1.4 298.0 1.4 299.0 5.1 300.0 15.6 301.0 6.4 302.0 1.5 303.0 1.3 309.0 2.2 310.0 1.1 313.0 1.3 314.0 4.4 315.0 1.3 327.0 1.5 329.0 1.0 351.0 12.1 352.0 3.9 353.0 1.4 365.0 1.4 367.0 1.5 369.0 6.8 370.0 2.1 379.0 5.4 380.0 2.4 381.0 1.7 382.0 2.0 383.0 1.0 390.0 1.4 392.0 3.5 393.0 1.5 394.0 18.1 395.0 6.0 396.0 3.9 397.0 2.9 398.0 1.4 410.0 1.0 412.0 16.1 413.0 5.5 414.0 2.4
in DMSO-d6
KBr disc
nujol mull
