STIGMASTANOL(19466-47-8) IR1
Product NameSTIGMASTANOL
CAS19466-47-8
Molecular FormulaC29H52O
Molecular Weight416.72
InChIInChI=1/C29H52O/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/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/s3
InChIKey LGJMUZUPVCAVPU-FNTHTIGCNA-N
Smiles[C@@]12([H])CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CC[C@@H](CC)C(C)C |&1:0,4,7,11,13,17,19,22,24,28,r|
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MassMS-NW-9571 (+)-stigmastan-3beta-ol C29H52O (Mass of molecular ion: 416)
Source Temperature: 210 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 1.6 18.0 8.4 27.0 1.7 28.0 1.7 29.0 6.0 39.0 1.7 41.0 18.5 42.0 1.9 43.0 39.4 44.0 1.6 45.0 1.4 53.0 3.5 54.0 1.2 55.0 34.0 56.0 2.9 57.0 24.7 58.0 2.0 59.0 4.5 65.0 1.6 67.0 23.3 68.0 7.8 69.0 25.4 70.0 4.0 71.0 15.9 72.0 2.2 77.0 5.3 78.0 1.4 79.0 20.9 80.0 5.3 81.0 42.3 82.0 10.9 83.0 17.3 84.0 8.5 85.0 12.1 86.0 1.5 87.0 1.4 91.0 16.0 92.0 4.8 93.0 29.9 94.0 13.6 95.0 45.0 96.0 7.6 97.0 16.3 98.0 6.9 99.0 5.2 100.0 1.9 101.0 2.2 103.0 1.1 104.0 1.2 105.0 19.3 106.0 13.5 107.0 45.2 108.0 43.8 109.0 32.7 110.0 7.4 111.0 13.8 112.0 2.3 113.0 3.3 114.0 1.1 115.0 2.3 117.0 3.5 118.0 2.5 119.0 17.1 120.0 12.1 121.0 34.1 122.0 24.1 123.0 25.6 124.0 16.7 125.0 7.6 126.0 1.4 127.0 2.9 128.0 3.7 129.0 1.9 131.0 6.3 132.0 2.6 133.0 16.4 134.0 12.7 135.0 24.8 136.0 13.5 137.0 11.6 138.0 6.7 139.0 3.0 140.0 1.2 141.0 2.7 142.0 1.3 143.0 2.1 144.0 1.4 145.0 11.6 146.0 4.4 147.0 24.8 148.0 13.9 149.0 23.2 150.0 5.0 151.0 5.6 152.0 1.7 153.0 1.4 155.0 1.6 157.0 2.0 158.0 1.1 159.0 8.8 160.0 6.4 161.0 18.7 162.0 9.8 163.0 10.9 164.0 4.8 165.0 38.7 166.0 17.4 167.0 4.4 171.0 1.6 173.0 7.9 174.0 4.4 175.0 10.5 176.0 6.2 177.0 5.9 178.0 5.9 179.0 3.3 180.0 1.5 185.0 1.5 187.0 6.1 188.0 4.3 189.0 6.7 190.0 9.4 191.0 6.9 192.0 4.3 193.0 2.4 194.0 1.4 197.0 1.0 199.0 2.1 200.0 1.0 201.0 12.8 202.0 4.6 203.0 8.8 204.0 3.8 205.0 3.9 206.0 4.6 207.0 2.0 211.0 1.0 213.0 3.3 214.0 1.7 215.0 90.7 216.0 41.8 217.0 37.3 218.0 8.8 219.0 10.8 220.0 3.9 221.0 1.6 222.0 1.3 227.0 1.3 228.0 1.0 229.0 5.4 230.0 12.7 231.0 19.6 232.0 12.4 233.0 100.0 234.0 72.3 235.0 12.9 236.0 2.8 241.0 1.8 242.0 1.0 243.0 3.4 244.0 1.9 245.0 2.0 246.0 4.0 247.0 3.5 248.0 17.7 249.0 4.3 250.0 1.0 255.0 4.6 256.0 2.6 257.0 18.2 258.0 5.3 259.0 3.1 260.0 2.9 261.0 3.3 262.0 2.8 263.0 1.1 269.0 1.0 271.0 3.1 272.0 2.5 273.0 9.7 274.0 6.2 275.0 4.4 276.0 6.8 277.0 2.5 283.0 1.6 285.0 6.0 286.0 2.0 287.0 2.4 288.0 2.1 289.0 2.4 290.0 10.9 291.0 3.8 292.0 1.5 298.0 1.4 299.0 2.2 300.0 3.8 301.0 5.5 302.0 5.0 303.0 5.6 304.0 2.5 305.0 1.0 313.0 1.0 314.0 1.6 315.0 2.1 316.0 6.8 317.0 4.0 318.0 6.5 319.0 1.9 327.0 1.1 328.0 1.0 329.0 2.2 330.0 3.7 331.0 1.8 332.0 1.2 341.0 1.4 342.0 1.3 343.0 1.6 344.0 4.9 345.0 3.1 346.0 1.2 355.0 2.0 356.0 1.5 357.0 1.2 359.0 3.0 360.0 1.5 362.0 1.0 369.0 6.4 370.0 2.6 371.0 1.3 372.0 1.1 373.0 1.3 374.0 1.5 383.0 9.8 384.0 8.9 385.0 3.6 386.0 1.7 387.0 9.0 388.0 3.7 389.0 1.0 398.0 11.1 399.0 4.5 400.0 4.4 401.0 15.7 402.0 28.5 403.0 8.3 404.0 1.4 414.0 4.0 415.0 1.7 416.0 46.8 417.0 14.8 418.0 2.5
in CDCl3
KBr disc
nujol mull
