Ergosterol(57-87-4) 13C NMR
Product NameErgosterol
CAS57-87-4
Molecular FormulaC28H44O
Molecular Weight396.66
InChIInChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/s3
InChIKey DNVPQKQSNYMLRS-OKEURRKZNA-N
SmilesC[C@]12CC[C@]3([H])[C@]4(CC[C@H](O)CC4=CC=C3[C@]1([H])CC[C@]2([H])[C@H](C)/C=C/[C@H](C)C(C)C)C |&1:1,4,6,9,16,20,22,26,r|
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MassMS-NW-1727 ergosterol C28H44O (Mass of molecular ion: 396)
Source Temperature: 230 °C Sample Temperature: 190 °C Direct, 75 eV
17.0 1.0 18.0 5.5 27.0 6.4 28.0 2.4 29.0 11.1 31.0 1.0 39.0 5.1 41.0 40.8 42.0 2.7 43.0 47.8 44.0 1.7 53.0 8.5 54.0 1.4 55.0 78.0 56.0 4.1 57.0 24.4 58.0 1.1 59.0 1.9 65.0 4.0 66.0 1.3 67.0 26.2 68.0 2.7 69.0 100.0 70.0 7.2 71.0 10.1 77.0 10.4 78.0 2.3 79.0 18.9 80.0 2.8 81.0 47.4 82.0 6.3 83.0 29.7 84.0 2.3 85.0 1.9 91.0 24.7 92.0 4.0 93.0 22.9 94.0 4.4 95.0 24.1 96.0 3.1 97.0 9.0 98.0 1.8 99.0 1.3 103.0 2.6 104.0 2.1 105.0 24.0 106.0 4.1 107.0 24.6 108.0 4.4 109.0 24.4 110.0 3.1 111.0 3.8 115.0 7.8 116.0 3.9 117.0 12.4 118.0 7.5 119.0 25.6 120.0 4.6 121.0 10.9 122.0 2.2 123.0 8.4 124.0 3.1 125.0 14.6 126.0 1.7 127.0 3.2 128.0 13.5 129.0 15.6 130.0 5.6 131.0 19.8 132.0 5.6 133.0 15.1 134.0 3.8 135.0 7.6 136.0 1.7 137.0 4.4 141.0 14.3 142.0 9.6 143.0 43.3 144.0 11.7 145.0 36.6 146.0 7.5 147.0 14.7 148.0 2.6 149.0 4.4 150.0 1.5 151.0 2.7 152.0 2.0 153.0 4.1 154.0 3.6 155.0 13.4 156.0 7.0 157.0 35.4 158.0 16.2 159.0 30.4 160.0 6.2 161.0 7.0 162.0 1.7 163.0 3.2 164.0 1.7 165.0 4.8 166.0 2.6 167.0 5.9 168.0 4.1 169.0 14.6 170.0 7.1 171.0 21.5 172.0 6.0 173.0 8.7 174.0 2.2 175.0 13.7 176.0 4.7 177.0 5.1 178.0 2.7 179.0 3.8 180.0 2.5 181.0 7.6 182.0 4.2 183.0 15.9 184.0 5.7 185.0 16.3 186.0 6.4 187.0 5.4 188.0 2.7 189.0 2.6 191.0 1.8 192.0 1.1 193.0 2.9 194.0 2.3 195.0 8.8 196.0 4.8 197.0 20.1 198.0 6.8 199.0 17.8 200.0 4.0 201.0 4.1 202.0 1.3 203.0 1.6 205.0 1.4 207.0 2.4 208.0 1.7 209.0 8.4 210.0 4.7 211.0 28.8 212.0 7.8 213.0 14.8 214.0 3.9 215.0 3.7 216.0 1.7 217.0 7.4 218.0 2.1 219.0 1.5 221.0 2.0 222.0 1.5 223.0 5.5 224.0 4.2 225.0 8.3 226.0 8.0 227.0 10.2 228.0 3.7 229.0 5.9 230.0 2.6 231.0 2.6 232.0 1.4 233.0 1.6 234.0 1.1 235.0 3.4 236.0 2.5 237.0 11.5 238.0 5.4 239.0 8.9 240.0 2.9 241.0 2.5 242.0 1.4 243.0 2.0 244.0 3.2 245.0 3.9 246.0 2.2 247.0 1.3 249.0 2.8 250.0 2.5 251.0 17.3 252.0 5.7 253.0 50.2 254.0 11.3 255.0 7.8 256.0 2.7 257.0 3.1 258.0 1.3 265.0 3.1 266.0 1.4 267.0 3.4 268.0 3.3 269.0 6.6 270.0 3.4 271.0 24.7 272.0 5.9 273.0 2.4 279.0 2.2 280.0 1.6 281.0 1.7 283.0 1.7 293.0 2.2 295.0 1.2 297.0 1.5 298.0 1.0 299.0 1.0 300.0 1.0 307.0 1.0 309.0 1.8 311.0 1.2 323.0 1.4 325.0 1.4 335.0 3.5 336.0 1.4 337.0 33.3 338.0 12.9 339.0 4.1 340.0 1.2 353.0 1.9 361.0 2.6 362.0 2.0 363.0 81.2 364.0 23.9 365.0 6.8 366.0 1.7 368.0 1.9 376.0 5.0 377.0 3.2 378.0 9.7 379.0 4.1 380.0 2.9 381.0 3.7 382.0 1.2 383.0 1.2 392.0 1.1 394.0 3.3 395.0 1.7 396.0 69.6 397.0 22.0 398.0 6.9 399.0 1.5 400.0 1.4
in CDCl3
KBr disc
nujol mull
