155-58-8

土大黄苷(155-58-8)质谱(MS)

分子式:C21H24O9

分子量: 420.41

InChI:InChI=1/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/s3

InChIKey: GKAJCVFOJGXVIA-UPCKEZSENA-N

Smiles:[C@@H]1([C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)OC1=CC(=CC(/C=C/C2C=CC(OC)=C(O)C=2)=C1)O |&1:0,1,3,4,6,r|

Mass

MS-IW-0812          
rhapontin
C21H24O9            (Mass of molecular ion:    420)

   Source Temperature: 180 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      18.0       1.4
      29.0       1.0
      31.0       1.0
      43.0       2.0
      45.0       1.2
      55.0       2.3
      56.0       1.2
      57.0       3.5
      60.0       5.6
      61.0       1.4
      69.0       2.1
      70.0       1.4
      71.0       1.2
      73.0       4.3
      84.0       1.3
      85.0       1.9
      91.0       1.0
      99.0       1.0
     115.0       1.9
     127.0       1.0
     129.0       1.8
     137.0       1.3
     141.0       2.4
     168.0       1.0
     169.0       4.1
     173.0       1.4
     187.0       1.0
     197.0      20.0
     198.0       3.8
     215.0       3.0
     225.0      10.2
     226.0       2.4
     227.0       1.3
     229.0       1.0
     241.0       2.2
     243.0       4.6
     257.0       2.1
     258.0     100.0
     259.0      17.1
     260.0       2.5
     271.0       1.1
     402.0       1.9
     420.0       9.4
     421.0       2.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₁ H₂₄ O₉	0.029 g : 0.5 ml DMSO-d₆
rhapontin

    Assign.     Shift(ppm)

      A             9.46
      B             9.00
      C             7.038
      D             7.001
      E             6.968
      F             6.909
      G             6.858
      J             6.749
      K             6.590
      L             6.356
      M     *1      5.30
      N     *1      5.11
      P     *1      5.04
      Q             4.82
      R             4.65
      S             3.785
      T     *2      3.737
      U     *2      3.508
      V     *3      3.340
      W     *3      3.28
      X     *3      3.23
      Y     *3      3.18
     
     ASSIGNED BY H-H COSY

     Hz     ppm     Int.

   3781.13   9.462    393
   3597.41   9.002    431
   2813.72   7.041    167
   2811.74   7.036    191
   2808.23   7.027    101
   2791.90   6.986    164
   2788.39   6.978     67
   2781.98   6.962    118
   2780.00   6.957    111
   2764.59   6.918    203
   2756.20   6.897    117
   2746.58   6.873    154
   2730.41   6.833     93
   2697.30   6.750    142
   2633.67   6.590    151
   2542.42   6.362    105
   2540.28   6.357    187
   2538.15   6.351    102
   2120.51   5.306    187
   2115.33   5.293    194
   2045.44   5.119    174
   2040.71   5.107    173
   2017.82   5.049    172
   2012.48   5.036    175
   1931.92   4.835    132
   1924.29   4.815    137
   1862.95   4.662     71
   1856.84   4.647    120
   1851.35   4.633     74
   1512.76   3.786   1000
   1502.69   3.761     48
   1501.31   3.757     42
   1496.58   3.745     48
   1491.09   3.731     48
   1489.26   3.727     43
   1485.75   3.718     43
   1484.38   3.715     39
   1404.27   3.514     54
   1398.32   3.499     62
   1392.52   3.485     48
   1386.41   3.470     30
   1344.15   3.364     36
   1342.32   3.359     37
   1338.35   3.349     36
   1334.53   3.340     52
   1332.70   3.335     51
   1328.89   3.326     45
   1326.60   3.320     50
   1317.14   3.296     61
   1312.26   3.284     62
   1308.44   3.274     58
   1303.71   3.263     68
   1300.35   3.254     57
   1295.32   3.242     59
   1292.88   3.236     62
   1287.69   3.223     61
   1283.87   3.213     37
   1281.74   3.208     54
   1278.69   3.200     43
   1276.55   3.195     51
   1272.74   3.185     53
   1266.94   3.171     53

in DMSO-d6