Bufalin(465-21-4) MS
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|
-
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
Chengdu Biopurify Phytochemicals Ltd.
Shanghai Zheyan Biotech Co., Ltd.
Dideu Industries Group Limited
Shanghai Standard Technology Co., Ltd.
Hefei TNJ Chemical Industry Co.,Ltd.
Hefei TNJ Chemical Industry Co.,Ltd.
Hefei Hangang Pharmaceutical Technology Co., Ltd.