DIGITOXIGENIN(143-62-4) IR1
Product NameDIGITOXIGENIN
CAS143-62-4
Molecular FormulaC23H34O4
Molecular Weight374.51
InChIInChI=1/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/s3
InChIKey XZTUSOXSLKTKJQ-YLBJZHGYNA-N
Smiles[C@]12(O)CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]3([H])CC[C@@]21[H] |&1:0,4,11,15,17,21,24,28,r|
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MassMS-IW-3110 3beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide C23H34O4 (Mass of molecular ion: 374)
Source Temperature: 190 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 2.0 27.0 1.2 28.0 1.1 29.0 3.4 39.0 1.7 41.0 11.5 43.0 8.8 53.0 4.5 54.0 1.3 55.0 13.9 56.0 1.1 57.0 3.5 65.0 2.1 66.0 1.2 67.0 13.2 68.0 2.5 69.0 10.2 70.0 1.3 71.0 1.7 72.0 2.8 77.0 5.1 78.0 1.3 79.0 12.5 80.0 4.3 81.0 15.0 82.0 2.5 83.0 4.2 84.0 5.0 85.0 20.2 86.0 1.4 91.0 10.6 92.0 3.6 93.0 15.9 94.0 6.5 95.0 15.8 96.0 3.6 97.0 3.7 98.0 10.7 99.0 1.8 105.0 10.0 106.0 5.7 107.0 17.9 108.0 13.4 109.0 14.0 110.0 7.9 111.0 26.7 112.0 2.3 113.0 1.7 117.0 2.3 118.0 1.9 119.0 8.1 120.0 5.1 121.0 11.0 122.0 6.3 123.0 4.5 124.0 18.3 125.0 5.0 126.0 9.2 127.0 1.4 129.0 1.3 131.0 3.6 132.0 1.6 133.0 9.7 134.0 4.2 135.0 5.3 136.0 2.4 137.0 2.6 138.0 1.4 142.0 1.0 143.0 1.6 144.0 1.0 145.0 6.6 146.0 3.4 147.0 21.3 148.0 11.1 149.0 9.5 150.0 2.0 151.0 2.3 152.0 1.6 153.0 4.5 154.0 3.6 155.0 1.7 157.0 1.5 158.0 1.3 159.0 3.6 160.0 1.7 161.0 6.8 162.0 18.9 163.0 5.3 164.0 1.5 165.0 3.3 168.0 1.7 171.0 1.5 172.0 1.3 173.0 2.2 174.0 7.2 175.0 5.5 176.0 3.0 177.0 3.4 178.0 2.2 179.0 2.8 180.0 5.5 181.0 3.2 182.0 2.7 183.0 1.6 184.0 1.0 185.0 1.6 187.0 2.2 188.0 1.3 189.0 3.3 190.0 1.3 191.0 1.1 192.0 1.2 193.0 2.0 195.0 10.4 196.0 1.6 197.0 5.4 199.0 1.2 201.0 1.9 202.0 2.9 203.0 100.0 204.0 17.6 205.0 2.6 208.0 1.1 210.0 5.2 211.0 1.4 213.0 2.9 215.0 2.0 218.0 1.0 219.0 5.4 220.0 2.6 221.0 2.8 228.0 1.4 231.0 4.2 232.0 1.6 233.0 2.7 235.0 1.0 246.0 16.9 247.0 3.7 249.0 1.6 250.0 1.2 259.0 3.1 264.0 3.8 286.0 1.2 290.0 1.0 318.0 1.0 323.0 2.3 338.0 5.5 339.0 1.7 341.0 2.5 356.0 30.5 357.0 7.9 358.0 1.2 374.0 7.0 375.0 2.1
KBr disc
