57-50-1

蔗糖(57-50-1)核磁圖(¹³CNMR)

產(chǎn)品名稱:蔗糖

分子式:C12H22O11

分子量: 342.3

InChI:InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/s3

InChIKey: CZMRCDWAGMRECN-IUEAIGPMNA-N

Smiles:[C@]1(CO)([C@@H](O)[C@H](O)[C@@H](CO)O1)O[C@@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:0,3,5,7,12,13,15,16,18,r|

Mass

MS2001-00362WA      
D-(+)-sucrose
C12H22O11           (Mass of molecular ion:    342)

   Source Temperature: 220 °C
   Sample Temperature: 255 °C
   Direct, 70 eV

      15.0       5.1
      17.0       1.1
      18.0       4.9
      19.0       6.2
      26.0       1.6
      27.0       8.1
      28.0       4.7
      29.0      20.4
      30.0       3.6
      31.0      36.0
      32.0       1.5
      39.0       5.8
      40.0       2.0
      41.0      10.7
      42.0      13.7
      43.0      30.5
      44.0      16.5
      45.0      14.5
      47.0       4.3
      49.0       3.5
      53.0       1.0
      54.0       1.8
      55.0      13.6
      56.0      13.2
      57.0      55.0
      58.0       6.5
      59.0       2.2
      60.0      56.1
      61.0      25.8
      62.0       1.4
      68.0       3.9
      69.0      12.3
      70.0       3.7
      71.0      22.4
      72.0       6.4
      73.0     100.0
      74.0      12.7
      75.0       1.5
      77.0       7.1
      81.0       1.1
      83.0       1.6
      84.0       1.3
      85.0      12.3
      86.0      13.0
      87.0       4.0
      89.0       3.0
      90.0       1.7
      91.0       4.1
      97.0       9.2
      98.0       4.2
      99.0       1.7
     101.0       5.5
     102.0       4.6
     103.0       7.8
     104.0       1.0
     109.0       1.4
     113.0       2.6
     114.0       1.0
     115.0       2.8
     116.0       1.5
     119.0       2.8
     126.0       2.5
     127.0       2.7
     131.0       6.2
     132.0       1.6
     133.0       5.8
     144.0       1.6
     145.0       4.0
     146.0       1.8
     149.0       2.1
     163.0       1.3
     221.0       5.0
     293.0       1.7

400 MHz in D2O

¹H NMR	399.65 MHz
C₁₂ H₂₂ O₁₁	0.038 g : 0.5 ml D₂O
D-(+)-sucrose

    Assign.     Shift(ppm)

      A             5.418
      B             4.219
      C             4.055
      D             3.89
      E             3.86
      F             3.826
      G             3.817
      J             3.762
      K             3.679
      L             3.563
      M             3.476
     
     ASSIGNED BY H-H AND C-H COSY.
     THE SOLVENT SIGNAL SUPPRESSED.

     Hz     ppm     Int.

   2167.24   5.423    308
   2163.45   5.414    314
   1691.28   4.232    391
   1682.50   4.210    506
   1628.91   4.076    207
   1620.48   4.055    344
   1611.82   4.034    198
   1565.80   3.918     80
   1561.89   3.909     96
   1559.69   3.903    166
   1557.37   3.897     84
   1555.79   3.893    140
   1553.83   3.888     97
   1551.27   3.882    135
   1547.49   3.873    138
   1542.85   3.861    149
   1539.92   3.854    140
   1537.60   3.848     99
   1537.11   3.847     99
   1536.50   3.845     98
   1530.40   3.830    862
   1527.83   3.823    854
   1524.41   3.815    550
   1518.07   3.799     55
   1514.04   3.789    181
   1504.15   3.764    267
   1494.87   3.741    231
   1470.34   3.680   1000
   1430.42   3.580    235
   1426.51   3.570    228
   1420.41   3.555    183
   1416.50   3.545    187
   1397.58   3.498    200
   1388.31   3.474    279
   1378.78   3.450    136

in D2O