DIGOXIGENIN(1672-46-4) 1H NMR
Product NameDIGOXIGENIN
CAS1672-46-4
Molecular FormulaC23H34O5
Molecular Weight390.51
InChIInChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/s3
InChIKey SHIBSTMRCDJXLN-MJLPMHPHNA-N
Smiles[C@]12(O)CC[C@H](C3=CC(=O)OC3)[C@@]1(C)[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]3([H])CC[C@@]21[H] |&1:0,4,11,13,16,18,22,25,29,r|
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MassMS-IW-0988 digoxigenin C23H34O5 (Mass of molecular ion: 390)
Source Temperature: 190 °C Sample Temperature: 180 °C Direct, 75 eV
29.0 2.3 39.0 1.1 41.0 5.5 43.0 6.3 53.0 3.1 55.0 10.2 57.0 3.4 65.0 1.9 66.0 1.5 67.0 9.2 68.0 1.4 69.0 4.5 71.0 1.8 72.0 1.5 77.0 4.4 78.0 1.1 79.0 10.6 80.0 3.1 81.0 11.4 82.0 2.1 83.0 5.3 84.0 1.1 85.0 5.7 91.0 10.8 92.0 2.9 93.0 15.9 94.0 6.0 95.0 13.8 96.0 4.1 97.0 4.9 98.0 9.8 99.0 2.3 100.0 2.0 101.0 11.5 105.0 13.9 106.0 6.4 107.0 20.2 108.0 15.3 109.0 15.5 110.0 6.0 111.0 18.7 112.0 2.4 114.0 1.0 115.0 1.8 117.0 3.9 118.0 3.2 119.0 10.9 120.0 6.6 121.0 14.5 122.0 7.7 123.0 7.7 124.0 9.4 125.0 5.6 126.0 4.0 127.0 1.7 128.0 1.9 129.0 3.0 130.0 1.6 131.0 9.2 132.0 3.4 133.0 11.0 134.0 8.0 135.0 10.2 136.0 7.3 137.0 7.9 138.0 3.9 139.0 2.2 141.0 2.0 142.0 2.0 143.0 4.9 144.0 4.2 145.0 15.1 146.0 9.7 147.0 31.1 148.0 14.4 149.0 16.0 150.0 5.6 151.0 4.6 152.0 4.4 153.0 6.8 154.0 2.9 155.0 4.2 156.0 1.9 157.0 5.3 158.0 3.1 159.0 9.2 160.0 8.7 161.0 10.1 162.0 14.9 163.0 14.5 164.0 7.6 165.0 7.7 166.0 2.7 167.0 2.8 168.0 1.7 169.0 4.0 170.0 2.9 171.0 5.7 172.0 18.2 173.0 14.7 174.0 5.7 175.0 10.0 176.0 7.6 177.0 5.6 178.0 4.7 179.0 4.5 180.0 11.3 181.0 11.6 182.0 8.0 183.0 7.8 184.0 3.7 185.0 7.7 186.0 3.7 187.0 8.6 188.0 4.1 189.0 5.1 190.0 12.4 191.0 11.1 192.0 5.8 193.0 8.3 194.0 2.3 195.0 3.9 196.0 2.9 197.0 3.7 198.0 2.3 199.0 6.6 200.0 6.5 201.0 100.0 202.0 27.5 203.0 16.5 204.0 4.0 205.0 3.5 206.0 2.3 207.0 2.4 208.0 6.0 209.0 5.2 210.0 2.4 211.0 13.5 212.0 3.4 213.0 4.2 214.0 3.8 215.0 4.3 216.0 4.0 217.0 7.9 218.0 23.9 219.0 41.5 220.0 9.2 221.0 5.6 222.0 1.8 223.0 2.0 224.0 1.3 225.0 2.0 226.0 5.3 227.0 5.3 228.0 5.4 229.0 18.5 230.0 6.7 231.0 6.6 232.0 2.6 233.0 3.1 234.0 6.4 235.0 3.9 236.0 4.6 237.0 2.8 238.0 1.2 239.0 2.0 240.0 1.4 241.0 2.1 242.0 2.8 243.0 4.0 244.0 18.9 245.0 7.6 246.0 3.0 247.0 11.3 248.0 3.2 249.0 4.2 250.0 1.9 251.0 2.0 252.0 1.1 253.0 1.3 254.0 1.4 255.0 3.2 256.0 1.7 257.0 5.9 258.0 2.7 259.0 1.7 260.0 1.7 261.0 2.3 262.0 39.4 263.0 9.1 264.0 1.8 265.0 5.6 266.0 1.8 267.0 1.8 268.0 1.0 269.0 1.5 270.0 1.1 271.0 1.3 272.0 2.1 273.0 1.9 274.0 1.0 275.0 5.3 276.0 1.9 277.0 2.4 278.0 1.2 279.0 1.7 280.0 1.4 281.0 1.5 282.0 2.3 283.0 1.6 284.0 2.1 285.0 1.4 290.0 1.5 291.0 1.3 292.0 2.2 293.0 2.3 294.0 1.6 295.0 3.6 296.0 1.4 297.0 1.7 298.0 1.3 299.0 1.1 300.0 2.5 301.0 1.6 302.0 1.0 303.0 1.4 307.0 1.1 308.0 3.0 309.0 1.8 310.0 5.1 311.0 6.1 312.0 2.4 313.0 3.5 314.0 1.0 315.0 1.2 316.0 1.0 318.0 1.2 319.0 1.0 321.0 7.1 322.0 1.8 325.0 2.6 326.0 6.0 327.0 2.0 328.0 5.5 329.0 2.2 336.0 15.6 337.0 4.7 338.0 1.3 339.0 9.7 340.0 2.5 344.0 9.0 345.0 2.3 352.0 1.4 354.0 48.5 355.0 13.1 356.0 2.3 357.0 2.6 370.0 1.0 372.0 18.2 373.0 5.1 390.0 1.2 391.0 1.4
KBr disc
