29883-15-6

苦杏仁苷(29883-15-6)質(zhì)譜(MS)

產(chǎn)品名稱:苦杏仁苷

分子式:C20H27NO11

分子量: 457.43

InChI:InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2

InChIKey: XUCIJNAGGSZNQT-UHFFFAOYSA-N

Smiles:C1(OC(C2=CC=CC=C2)C#N)OC(C(O)C(O)C1O)COC1OC(C(O)C(O)C1O)CO

Mass

MS-NW-2289          
amygdalin
C20H27NO11          (Mass of molecular ion:    457)

   Source Temperature: 220 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      14.0       2.6
      15.0       8.4
      17.0       6.8
      18.0      30.0
      19.0       8.0
      25.0       1.0
      26.0       4.8
      27.0      15.4
      28.0      12.3
      29.0      24.2
      30.0       6.8
      31.0      21.3
      32.0       2.2
      37.0       2.1
      38.0       3.0
      39.0      12.3
      40.0       2.5
      41.0      13.0
      42.0       9.6
      43.0      31.2
      44.0       8.1
      45.0      16.9
      47.0       2.9
      50.0       6.0
      51.0      12.0
      52.0       4.3
      53.0       4.0
      54.0       2.8
      55.0      12.7
      56.0       7.1
      57.0      35.0
      58.0       2.7
      59.0       2.4
      60.0      41.2
      61.0      18.3
      62.0       2.2
      63.0       4.0
      64.0       1.7
      65.0       2.7
      66.0       1.0
      67.0       1.7
      68.0       3.0
      69.0      21.8
      70.0       7.7
      71.0      16.9
      72.0       5.2
      73.0      60.4
      74.0      10.2
      75.0       2.8
      76.0       2.3
      77.0      19.2
      78.0       4.2
      79.0       4.2
      80.0       1.5
      81.0       6.4
      82.0       2.0
      83.0       2.6
      84.0       2.2
      85.0      32.5
      86.0       5.0
      87.0      14.0
      88.0       2.1
      89.0      16.7
      90.0      10.9
      91.0      12.1
      92.0       1.4
      93.0       1.3
      95.0       1.5
      96.0       2.3
      97.0      13.2
      98.0      11.1
      99.0       8.1
     101.0       5.3
     102.0       1.7
     103.0       6.3
     104.0       1.3
     105.0      19.4
     106.0      17.2
     107.0      10.6
     108.0       1.6
     109.0       5.4
     110.0       1.9
     111.0       1.2
     113.0       1.4
     114.0       1.5
     115.0       8.2
     116.0     100.0
     117.0      55.5
     118.0       5.8
     119.0       5.2
     126.0       1.7
     127.0      22.4
     128.0       2.3
     129.0       1.5
     131.0       6.3
     132.0       2.1
     133.0       6.3
     134.0       1.1
     137.0       1.2
     143.0       5.9
     144.0       7.9
     145.0      28.7
     146.0       2.5
     155.0       2.0
     161.0       4.9
     162.0       1.0
     163.0      12.9
     173.0      14.5
     174.0       1.6
     186.0       1.4
     191.0      21.2
     192.0       1.8
     233.0       1.1
     235.0       1.7
     251.0       2.5
     279.0       1.6
     297.0       3.3
     306.0       3.7
     324.0       2.8

400 MHz in D2O

¹H NMR	399.65 MHz
C₂₀ H₂₇ N O₁₁	0.037 g : 0.5 ml D₂O
amygdalin

    Assign.     Shift(ppm)

      A             7.622
      B             7.54
      C             5.902
      D     *1      4.622
      E     *1      4.591
      F     *2      4.224
      G     *3      3.94
      J     *2      3.91
      K     *3      3.748
      P     *4      3.38
      Q     *4      3.36
     
     PARTIALLY ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   3052.49   7.638    235
   3050.29   7.633    295
   3046.39   7.623    380
   3042.60   7.614    400
   3021.12   7.560   1000
   3018.80   7.554    783
   3016.36   7.548    339
   3015.38   7.546    390
   3014.40   7.543    440
   2359.01   5.903    806
   1851.44   4.633    414
   1843.63   4.614    435
   1839.36   4.603    402
   1831.42   4.583    411
   1695.43   4.243    149
   1693.73   4.239    174
   1683.47   4.213    196
   1681.76   4.209    188
   1581.91   3.959    158
   1579.71   3.953    188
   1575.81   3.943    162
   1569.70   3.928    329
   1567.50   3.923    244
   1563.84   3.914    153
   1558.47   3.900    142
   1506.59   3.770    173
   1500.85   3.756    199
   1494.26   3.739    147
   1488.53   3.725    153
   1455.08   3.641     85
   1451.54   3.633     83
   1451.17   3.632     82
   1447.14   3.622    118
   1445.43   3.617    138
   1441.77   3.608    124
   1440.06   3.604    110
   1429.93   3.578    171
   1420.65   3.555    359
   1419.07   3.551    240
   1411.74   3.533    353
   1410.16   3.529    362
   1403.93   3.513    103
   1400.39   3.505    233
   1398.56   3.500    120
   1394.17   3.489    191
   1392.70   3.485    342
   1388.55   3.475    174
   1386.47   3.470    164
   1383.67   3.463    432
   1378.54   3.450    371
   1374.88   3.441    250
   1369.75   3.428    274
   1368.77   3.425    232
   1359.13   3.401    294
   1351.93   3.383    375
   1351.32   3.382    380
   1342.53   3.360    502
   1334.72   3.340    208

KBr disc