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531-75-9

秦皮甲素(531-75-9)质谱(MS)

产品名称:秦皮甲素

CAS:531-75-9

分子式:C15H16O9

分子量: 340.28

InChI:InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/s3

InChIKey: XHCADAYNFIFUHF-CMRCPWKJNA-N

Smiles:C12C=CC(=O)OC=1C=C(O)C(O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)=C2 |&1:12,13,15,16,18,r|

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    Mass

    MS-NW-0522          
    esculin
    C15H16O9 1.5H2O     (Mass of molecular ion:    340)
    

       Source Temperature: 230 °C
       Sample Temperature: 280 °C
       Direct, 75 eV
    

          14.0       1.2
          15.0       3.3
          17.0       1.0
          18.0       5.5
          19.0       3.6
          26.0       2.3
          27.0       7.0
          28.0       6.1
          29.0      11.3
          30.0       1.8
          31.0       9.2
          37.0       2.0
          38.0       4.0
          39.0       9.6
          40.0       2.6
          41.0       6.7
          42.0       9.4
          43.0      12.9
          44.0       5.2
          45.0       6.9
          47.0       4.1
          49.0       1.8
          50.0      10.1
          51.0      14.0
          52.0       6.7
          53.0       7.3
          54.0       1.8
          55.0       8.5
          56.0       6.5
          57.0      18.2
          58.0       1.2
          60.0      30.5
          61.0       6.6
          62.0       2.4
          63.0       3.1
          64.0       1.4
          65.0       5.7
          66.0       8.3
          67.0       1.9
          68.0       1.7
          69.0      16.1
          70.0       5.4
          71.0       5.4
          72.0       2.7
          73.0      19.3
          74.0       4.7
          75.0       6.5
          76.0      11.8
          77.0       2.4
          78.0       1.0
          79.0       8.6
          80.0       5.7
          81.0       4.6
          82.0       1.1
          83.0       1.5
          84.0       1.1
          85.0       6.1
          86.0       1.1
          87.0       3.6
          89.0       2.1
          91.0       2.4
          92.0       1.3
          93.0       1.6
          94.0       9.7
          95.0       1.6
          96.0       1.0
          97.0       3.2
          98.0       3.4
          99.0       1.8
         101.0       1.2
         102.0       1.3
         103.0       1.4
         104.0       6.2
         105.0       1.5
         108.0       1.6
         109.0       1.6
         113.0       1.2
         115.0       1.3
         120.0       1.0
         121.0       6.5
         122.0       3.2
         126.0       1.2
         127.0       2.1
         132.0       3.3
         144.0       1.4
         145.0       2.4
         148.0       1.5
         149.0       2.5
         150.0      86.1
         151.0       7.9
         152.0       1.1
         177.0       2.6
         178.0     100.0
         179.0      11.2
         180.0       1.5
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C15 H16 O9 0.039 g : 0.5 ml DMSO-d6
    esculin
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.873 B 7.424 C 6.850 D 6.253 E *1 5.16 F *1 5.10 G 4.811 K 4.66 L 3.759 PARTIALLY ASSIGNED BY H-H COSY.

         Hz     ppm     Int.
    

       3151.25   7.886    427
       3141.85   7.862    444
       2967.16   7.425    917
       2738.04   6.852   1000
       2503.78   6.265    619
       2494.38   6.242    659
       2063.84   5.165    177
       2059.81   5.155    174
       2039.67   5.104    198
       2034.42   5.091    193
       1926.51   4.821    295
       1919.07   4.802    290
       1857.18   4.648    126
       1497.92   3.749    110
       1497.19   3.747    109
       1496.34   3.745    107
       1415.53   3.542    107
       1409.79   3.528    103
       1404.05   3.514     94
       1403.69   3.513     94
       1371.09   3.431    315
       1370.61   3.430    315
       1360.84   3.406    181
       1358.89   3.401    165
       1355.22   3.392    140
       1353.03   3.386    135
       1351.07   3.381    163
       1349.24   3.377    165
       1345.58   3.367    207
       1343.99   3.363    134
       1343.63   3.363    135
       1336.79   3.345    276
       1334.47   3.340    125
       1330.81   3.330    260
       1329.35   3.327    294
       1325.93   3.318    144
       1322.02   3.308    130
       1293.82   3.238     93
       1289.43   3.227    101
       1285.16   3.216     94
       1284.79   3.215     94
    

KBr disc

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nujol mull

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