Hyodeoxycholic acid (83-49-8) 13C NMR
Product NameHyodeoxycholic acid
CAS83-49-8
Molecular FormulaC24H40O4
Molecular Weight392.58
InChIInChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/s3
InChIKey DGABKXLVXPYZII-UKXBISNXNA-N
SmilesC[C@]12CC[C@@H](O)C[C@@]1([H])[C@@H](O)C[C@@]1([H])[C@]3([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@]21[H] |&1:1,4,7,9,12,14,18,20,27,31,r|
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MassMS-NW-2365 3alpha,6alpha-dihydroxy-5beta-cholan-24-oic acid C24H40O4 (Mass of molecular ion: 392)
Source Temperature: 240 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 7.0 18.0 32.8 26.0 1.4 27.0 9.6 28.0 7.4 29.0 24.7 30.0 1.0 31.0 4.0 39.0 9.8 40.0 2.6 41.0 56.0 42.0 4.0 43.0 22.0 44.0 1.9 45.0 4.5 51.0 1.8 52.0 1.2 53.0 16.9 54.0 4.2 55.0 88.4 56.0 6.3 57.0 13.0 58.0 1.4 59.0 8.3 60.0 7.4 65.0 6.6 66.0 3.3 67.0 52.7 68.0 18.0 69.0 28.0 70.0 3.4 71.0 5.6 73.0 3.5 74.0 1.4 77.0 17.6 78.0 4.8 79.0 43.4 80.0 10.7 81.0 69.6 82.0 11.0 83.0 20.8 84.0 3.5 85.0 9.3 86.0 1.3 87.0 1.2 91.0 37.7 92.0 9.8 93.0 51.5 94.0 26.7 95.0 100.0 96.0 12.9 97.0 12.3 98.0 2.4 99.0 3.4 101.0 5.8 102.0 1.0 103.0 2.6 104.0 3.0 105.0 42.2 106.0 19.0 107.0 44.9 108.0 22.1 109.0 29.5 110.0 6.8 111.0 5.9 112.0 1.5 113.0 1.7 114.0 1.0 115.0 5.0 116.0 2.4 117.0 12.1 118.0 14.5 119.0 29.7 120.0 18.4 121.0 32.6 122.0 20.1 123.0 18.0 124.0 6.4 125.0 7.2 126.0 1.3 127.0 4.7 128.0 4.4 129.0 6.9 130.0 3.6 131.0 23.8 132.0 9.6 133.0 28.2 134.0 16.3 135.0 23.8 136.0 7.1 137.0 6.4 138.0 2.9 139.0 2.4 140.0 5.7 141.0 7.1 142.0 3.6 143.0 15.2 144.0 6.7 145.0 35.6 146.0 13.1 147.0 29.8 148.0 15.5 149.0 16.5 150.0 5.2 151.0 5.1 152.0 2.8 153.0 2.1 154.0 1.2 155.0 3.5 156.0 2.3 157.0 13.4 158.0 10.2 159.0 30.8 160.0 18.5 161.0 24.8 162.0 9.6 163.0 9.5 164.0 5.9 165.0 4.3 166.0 1.2 167.0 2.1 169.0 2.9 170.0 1.4 171.0 12.9 172.0 12.0 173.0 28.1 174.0 13.5 175.0 12.1 176.0 4.6 177.0 7.7 178.0 5.4 179.0 2.9 180.0 1.3 181.0 4.6 182.0 1.7 183.0 2.7 184.0 1.2 185.0 10.1 186.0 6.1 187.0 14.2 188.0 8.5 189.0 10.2 190.0 4.2 191.0 5.5 192.0 3.4 193.0 3.1 194.0 5.4 195.0 5.2 196.0 2.0 197.0 4.2 198.0 2.0 199.0 16.3 200.0 7.2 201.0 11.9 202.0 4.2 203.0 5.1 204.0 3.0 205.0 1.8 206.0 1.3 207.0 2.6 208.0 2.3 209.0 2.2 210.0 1.2 211.0 3.4 212.0 2.5 213.0 72.4 214.0 24.6 215.0 20.1 216.0 11.3 217.0 11.4 218.0 3.7 219.0 3.3 220.0 1.3 221.0 2.0 222.0 2.2 223.0 2.7 224.0 1.0 225.0 1.5 226.0 1.3 227.0 8.5 228.0 32.5 229.0 13.4 230.0 3.6 231.0 48.8 232.0 22.4 233.0 8.0 234.0 6.6 235.0 13.1 236.0 5.6 237.0 2.4 238.0 2.0 239.0 1.6 241.0 3.3 242.0 2.5 243.0 1.8 244.0 1.4 245.0 6.8 246.0 34.2 247.0 9.8 248.0 7.9 249.0 8.3 250.0 3.8 251.0 2.5 252.0 1.0 253.0 3.0 254.0 1.6 255.0 22.5 256.0 5.6 257.0 1.6 259.0 1.4 260.0 3.0 261.0 3.4 262.0 6.5 263.0 2.8 264.0 3.3 265.0 1.6 267.0 1.0 271.0 1.7 273.0 8.7 274.0 3.2 275.0 2.9 276.0 2.6 277.0 1.2 278.0 1.7 280.0 1.0 282.0 1.4 283.0 2.5 284.0 1.1 287.0 1.2 288.0 1.3 289.0 2.0 290.0 1.7 299.0 1.4 300.0 1.5 301.0 7.6 302.0 6.7 303.0 2.2 310.0 1.5 314.0 1.6 315.0 5.8 316.0 2.4 317.0 1.4 319.0 1.9 320.0 1.3 323.0 1.3 327.0 1.0 328.0 1.3 330.0 1.0 338.0 1.7 339.0 1.8 341.0 15.0 342.0 4.2 343.0 1.2 354.0 1.1 355.0 1.2 356.0 43.7 357.0 12.5 358.0 2.4 359.0 12.0 360.0 3.3 372.0 1.2 374.0 39.1 375.0 10.3 376.0 1.6
in DMSO-d6
KBr disc
nujol mull
