Bufalin(465-21-4) IR1
Molecular FormulaC24H34O4
Molecular Weight386.53
InChIInChI=1/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18+,19+,20-,22+,23-,24-/s3
InChIKey QEEBRPGZBVVINN-VVQMGREENA-N
Smiles[C@@]12(O)CC[C@@H](C3=COC(=O)C=C3)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]3([H])CC[C@@]21[H] |&1:0,4,12,16,18,22,25,29,r|
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MassMS-IW-9601 3beta,14-dihydroxy-5beta,14beta-bufa-20,22-dienolide C24H34O4 (Mass of molecular ion: 386)
Source Temperature: 200 °C Sample Temperature: 200 °C Direct, 75 eV
15.0 1.4 17.0 15.3 18.0 75.7 26.0 2.7 27.0 11.4 28.0 35.0 29.0 19.6 31.0 1.7 38.0 1.2 39.0 21.5 40.0 4.6 41.0 66.0 42.0 3.5 43.0 31.1 44.0 8.3 45.0 1.5 50.0 2.9 51.0 8.2 52.0 5.4 53.0 29.0 54.0 7.4 55.0 60.4 56.0 3.6 57.0 9.8 58.0 1.3 62.0 1.2 63.0 3.5 64.0 2.8 65.0 21.6 66.0 16.4 67.0 56.7 68.0 8.9 69.0 27.7 70.0 3.2 71.0 4.4 72.0 2.4 75.0 2.0 76.0 2.4 77.0 49.0 78.0 15.6 79.0 84.7 80.0 15.0 81.0 67.1 82.0 10.6 82.5 1.2 83.0 12.9 84.0 6.0 85.0 22.0 86.0 2.6 87.0 1.3 88.0 1.8 89.0 6.3 89.5 1.1 90.0 3.0 91.0 100.0 92.0 23.9 93.0 79.4 94.0 43.2 94.5 1.5 95.0 62.6 96.0 10.4 97.0 11.1 98.0 4.5 99.0 4.1 100.0 1.8 101.0 2.8 102.0 4.4 103.0 9.9 104.0 8.5 105.0 88.2 105.5 1.0 106.0 40.3 106.5 1.7 107.0 93.0 107.5 1.4 108.0 51.7 109.0 65.5 110.0 24.8 111.0 10.8 112.0 3.6 112.5 1.1 113.0 3.7 113.5 1.2 114.0 2.6 114.5 1.2 115.0 22.5 116.0 10.4 117.0 32.4 118.0 28.8 118.5 1.0 119.0 55.6 119.5 2.0 120.0 33.5 121.0 48.1 122.0 64.4 123.0 63.6 124.0 14.1 125.0 5.9 126.0 4.4 126.5 1.5 127.0 7.8 128.0 21.0 129.0 27.1 130.0 12.9 131.0 48.4 132.0 18.7 132.5 1.6 133.0 50.0 134.0 27.3 135.0 29.9 136.0 27.1 137.0 19.1 138.0 18.1 139.0 6.5 139.5 1.1 140.0 5.9 140.5 1.0 141.0 16.3 142.0 13.9 143.0 29.8 144.0 19.2 145.0 53.2 146.0 20.5 147.0 54.1 148.0 18.0 149.0 17.5 150.0 6.0 151.0 5.6 152.0 7.2 153.0 9.0 154.0 6.9 155.0 16.3 156.0 12.9 157.0 28.1 158.0 19.1 159.0 42.7 160.0 31.4 161.0 35.1 162.0 20.2 163.0 11.0 164.0 5.6 165.0 12.2 166.0 7.0 167.0 10.0 168.0 5.8 169.0 16.9 170.0 9.8 171.0 23.9 172.0 13.7 173.0 25.4 174.0 21.9 175.0 21.2 176.0 11.1 177.0 9.0 178.0 12.3 179.0 8.5 180.0 6.0 181.0 11.4 182.0 6.8 183.0 16.7 184.0 8.3 185.0 23.4 186.0 10.9 187.0 22.7 188.0 35.0 189.0 17.9 190.0 11.4 191.0 16.6 192.0 6.6 193.0 7.3 194.0 5.5 195.0 11.6 196.0 7.8 197.0 15.9 198.0 8.8 199.0 25.0 200.0 13.0 201.0 20.2 202.0 10.6 203.0 26.9 204.0 7.7 205.0 7.9 206.0 5.3 207.0 17.8 208.0 5.4 209.0 11.8 210.0 6.7 211.0 16.6 212.0 9.0 213.0 45.4 214.0 79.4 215.0 42.4 216.0 21.0 217.0 9.7 218.0 3.9 219.0 5.2 220.0 2.8 221.0 4.7 222.0 3.2 223.0 8.8 224.0 5.8 225.0 13.2 226.0 10.6 227.0 16.4 228.0 26.9 229.0 16.1 230.0 9.4 231.0 15.2 232.0 23.1 233.0 8.0 234.0 3.2 235.0 4.8 236.0 3.2 237.0 4.8 238.0 4.5 239.0 9.8 240.0 8.2 241.0 18.6 242.0 12.4 243.0 11.1 244.0 5.8 245.0 8.5 246.0 8.1 247.0 3.9 248.0 3.3 249.0 7.0 250.0 9.5 251.0 6.0 252.0 5.6 253.0 6.6 254.0 7.9 255.0 7.8 256.0 6.6 257.0 7.6 258.0 3.8 259.0 3.6 260.0 1.8 261.0 1.8 262.0 1.2 263.0 2.9 264.0 1.6 265.0 3.1 266.0 2.0 267.0 5.1 268.0 4.8 269.0 3.4 270.0 2.2 271.0 1.7 272.0 1.2 273.0 1.5 274.0 1.0 275.0 2.1 276.0 1.5 277.0 2.6 278.0 2.6 279.0 3.7 280.0 2.5 281.0 4.4 282.0 2.5 283.0 1.7 284.0 1.1 285.0 1.1 289.0 2.6 290.0 2.4 291.0 3.1 292.0 1.3 293.0 3.6 294.0 3.3 295.0 6.9 296.0 21.8 297.0 5.8 298.0 2.5 299.0 1.7 302.0 1.1 303.0 1.2 304.0 2.1 305.0 2.5 306.0 2.6 307.0 6.5 308.0 4.8 309.0 4.3 310.0 1.4 311.0 1.1 312.0 1.1 314.0 1.6 315.0 1.0 316.0 1.1 317.0 2.3 321.0 3.6 322.0 5.9 323.0 2.4 324.0 1.9 325.0 31.4 326.0 7.7 327.0 1.6 332.0 2.1 333.0 1.6 335.0 25.6 336.0 7.0 337.0 1.2 340.0 1.5 343.0 2.5 348.0 1.7 350.0 67.4 351.0 19.3 352.0 3.3 353.0 3.2 368.0 13.6 369.0 4.2 386.0 2.0
KBr disc
nujol mull
