531-75-9

秦皮甲素(531-75-9)质谱(MS)

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|

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

¹H NMR	399.65 MHz
C₁₅ H₁₆ O₉	0.039 g : 0.5 ml DMSO-d₆
esculin

    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