Cinobufagin(470-37-1) 1H NMR
Product NameCinobufagin
CAS470-37-1
Molecular FormulaC26H34O6
Molecular Weight442.55
InChIInChI=1/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/s3
InChIKey SCULJPGYOQQXTK-QZXYOKJUNA-N
SmilesC[C@]12CC[C@]3([H])[C@]4(CC[C@H](O)C[C@@]4([H])CC[C@@]3([H])[C@@]31O[C@@H]3[C@H](OC(=O)C)[C@@H]2C1=COC(=O)C=C1)C |&1:1,4,6,9,12,16,18,20,21,26,r|
-
MassMS-IW-3187 16beta-acetoxy-14,15beta-epoxy-3beta-hydroxy-5beta,14beta-bufa-20,22-dienolide C26H34O6 (Mass of molecular ion: 442)
Source Temperature: 180 °C Sample Temperature: 200 °C Direct, 75 eV
15.0 1.2 27.0 2.7 28.0 3.3 29.0 7.4 31.0 1.2 39.0 4.9 41.0 25.7 42.0 1.9 43.0 87.2 44.0 4.6 45.0 1.9 51.0 2.3 52.0 1.3 53.0 11.8 54.0 2.1 55.0 33.3 56.0 1.9 57.0 7.6 60.0 1.2 65.0 7.4 66.0 2.9 67.0 28.0 68.0 3.8 69.0 14.6 70.0 1.6 71.0 5.3 77.0 20.1 78.0 5.8 79.0 34.2 80.0 6.5 81.0 41.9 82.0 6.8 83.0 8.1 84.0 1.5 85.0 2.8 91.0 38.6 92.0 7.8 93.0 38.5 94.0 9.6 95.0 47.4 96.0 6.1 97.0 7.2 98.0 1.0 99.0 1.0 103.0 3.7 104.0 2.7 105.0 44.8 106.0 16.0 107.0 74.1 108.0 33.5 109.0 34.2 110.0 9.7 111.0 5.6 112.0 1.2 115.0 5.7 116.0 2.9 117.0 11.2 118.0 6.1 119.0 24.9 120.0 11.8 121.0 35.4 122.0 10.0 123.0 13.9 124.0 11.0 125.0 8.7 126.0 2.0 127.0 1.9 128.0 5.3 129.0 8.7 130.0 4.9 131.0 20.8 132.0 7.6 133.0 25.3 134.0 12.3 135.0 17.6 136.0 4.9 137.0 7.3 138.0 10.6 139.0 4.3 140.0 1.0 141.0 4.1 142.0 3.6 143.0 10.1 144.0 6.5 145.0 24.5 146.0 9.7 147.0 28.6 148.0 11.4 149.0 15.5 150.0 5.6 151.0 84.6 152.0 13.0 153.0 4.2 154.0 2.1 155.0 5.0 156.0 3.4 157.0 11.8 158.0 9.3 159.0 23.7 160.0 16.1 161.0 25.8 162.0 9.0 163.0 7.1 164.0 2.9 165.0 7.0 166.0 3.1 167.0 6.6 168.0 3.4 169.0 5.9 170.0 3.2 171.0 9.2 172.0 5.1 173.0 16.0 174.0 11.0 175.0 14.0 176.0 7.0 177.0 7.7 178.0 4.4 179.0 3.0 180.0 1.8 181.0 4.7 182.0 2.7 183.0 7.0 184.0 4.0 185.0 9.5 186.0 5.8 187.0 14.0 188.0 5.6 189.0 6.2 190.0 9.1 191.0 9.0 192.0 3.4 193.0 11.0 194.0 2.5 195.0 4.5 196.0 2.5 197.0 7.6 198.0 5.2 199.0 11.5 200.0 5.1 201.0 10.4 202.0 12.7 203.0 17.5 204.0 9.4 205.0 6.2 206.0 3.9 207.0 4.6 208.0 1.7 209.0 4.7 210.0 3.6 211.0 10.3 212.0 7.1 213.0 15.5 214.0 10.1 215.0 65.6 216.0 37.0 217.0 11.4 218.0 2.9 219.0 4.2 220.0 2.3 221.0 2.4 222.0 1.3 223.0 3.7 224.0 2.3 225.0 5.9 226.0 6.9 227.0 9.1 228.0 6.8 229.0 9.4 230.0 5.1 231.0 6.8 232.0 6.0 233.0 71.8 234.0 18.6 235.0 4.3 236.0 1.7 237.0 3.6 238.0 4.5 239.0 9.4 240.0 6.3 241.0 8.3 242.0 3.8 243.0 5.2 244.0 4.8 245.0 5.3 246.0 1.8 247.0 1.6 248.0 1.4 249.0 2.4 250.0 35.9 251.0 8.9 252.0 3.6 253.0 5.4 254.0 4.0 255.0 5.2 256.0 11.8 257.0 14.2 258.0 5.4 259.0 3.4 260.0 1.0 261.0 1.4 263.0 2.0 264.0 1.2 265.0 1.6 266.0 1.1 267.0 1.8 268.0 2.2 269.0 3.6 270.0 3.8 271.0 3.5 272.0 1.7 273.0 1.8 274.0 1.4 275.0 1.9 276.0 1.2 277.0 1.7 278.0 1.0 279.0 1.8 281.0 2.0 282.0 1.8 283.0 1.4 284.0 1.1 287.0 1.0 288.0 1.0 289.0 1.4 290.0 1.0 291.0 2.0 292.0 1.4 293.0 1.8 294.0 1.4 295.0 2.0 296.0 1.2 297.0 1.8 303.0 1.4 304.0 1.0 305.0 2.0 307.0 2.3 308.0 2.0 309.0 2.2 310.0 2.2 311.0 1.2 312.0 1.1 317.0 1.0 318.0 3.2 319.0 4.7 320.0 2.4 321.0 4.6 322.0 2.5 323.0 3.2 324.0 1.3 325.0 1.7 331.0 3.3 335.0 4.4 336.0 12.3 337.0 5.1 338.0 3.3 339.0 2.5 340.0 1.7 341.0 1.1 346.0 5.1 347.0 2.9 349.0 12.8 350.0 3.3 353.0 3.3 354.0 5.5 355.0 1.8 364.0 39.3 365.0 11.7 366.0 2.8 367.0 10.7 368.0 2.9 382.0 100.0 383.0 27.6 384.0 5.0 385.0 1.3 399.0 3.2 400.0 12.9 401.0 3.5 424.0 1.1 442.0 8.2 443.0 3.5
KBr disc
nujol mull
