89-67-8

葡庚糖酸内酯(89-67-8)质谱(MS)

产品名称:葡庚糖酸内酯

CAS:89-67-8

分子式:C7H12O7

分子量: 208.17

InChI:InChI=1/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3+,4-,5+,6-/s3

InChIKey: VIVCRCODGMFTFY-TYEJEEADNA-N

Smiles:C1(O[C@@H]([C@@H]([C@H](CO)O)O)[C@@H](O)[C@H]1O)=O |&1:2,3,4,9,11,r|

Mass

MS-NW-8126          
D-glycero-D-gulo-heptono-1,4-lactone
C7H12O7             (Mass of molecular ion:    208)

   Source Temperature: 210 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      15.0       3.8
      18.0       3.4
      19.0       5.2
      27.0       3.4
      28.0       3.3
      29.0       8.3
      30.0       2.0
      31.0      10.7
      39.0       1.8
      41.0       3.5
      42.0       4.4
      43.0      18.4
      44.0      10.0
      45.0       9.0
      54.0       1.2
      55.0       4.1
      56.0       4.2
      57.0       8.9
      58.0       3.6
      59.0       1.7
      60.0      13.3
      61.0      27.8
      62.0       1.0
      69.0       3.9
      70.0       1.0
      71.0      16.1
      72.0       6.0
      73.0     100.0
      74.0       7.8
      76.0       7.5
      83.0       1.9
      84.0       1.1
      85.0       8.8
      86.0       2.8
      87.0       1.2
      89.0       2.2
      91.0       7.7
      97.0       3.3
      99.0       1.2
     100.0       5.5
     101.0       2.0
     102.0       1.3
     103.0       3.4
     113.0       1.0
     114.0       1.9
     115.0       3.5
     119.0       2.8
     131.0       4.3
     133.0       1.8
     142.0       2.4
     147.0       2.5
     148.0       2.4
     159.0       6.5
     160.0       1.3
     190.0       1.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₁₂ O₇	0.041 g : 0.5 ml DMSO-d₆
D-glycero-D-gulo-heptono-1,4-lactone

    Assign.     Shift(ppm)

      A             5.81
      B             5.46
      C             4.92
      D             4.75
      E             4.49
      F             4.439
      G             4.391
      J             4.284
      K             3.805
      L             3.57
      M             3.57
      N             3.40
     
     ASSIGNED BY H-H AND C-H COSY, AND ADDITION OF D2O.
     J(A,F)=7.6HZ
     J(B,J)=3.5HZ
     J(C,K)=4.5HZ
     J(D,M)=5.6HZ
     J(F,J)=4.6HZ
     J(G,J)=2.9HZ
     J(G,K)=6.8HZ
     J(K,M)=5.5HZ

     Hz     ppm     Int.

   2326.29   5.821    971
   2318.73   5.802   1000
   2182.13   5.461    704
   2178.59   5.452    689
   1967.29   4.923    965
   1962.77   4.912    960
   1901.12   4.757    677
   1898.19   4.750    191
   1895.51   4.743    701
   1803.10   4.512     47
   1800.42   4.505    242
   1797.36   4.498    188
   1795.17   4.492    689
   1789.43   4.478    405
   1785.03   4.467     30
   1780.40   4.455    443
   1775.76   4.444    474
   1772.83   4.436    413
   1768.19   4.425    488
   1764.53   4.416     33
   1763.92   4.414     33
   1759.89   4.404    335
   1757.20   4.397    367
   1753.05   4.387    348
   1750.37   4.380    379
   1717.16   4.297    258
   1713.38   4.288    382
   1710.45   4.280    319
   1709.72   4.279    330
   1708.98   4.277    316
   1705.93   4.269    199
   1529.05   3.826    170
   1524.05   3.814    288
   1522.34   3.810    245
   1519.29   3.802    243
   1517.58   3.798    278
   1512.57   3.785    165
   1440.43   3.605    130
   1435.67   3.593    235
   1429.93   3.578    315
   1427.49   3.572    301
   1425.29   3.567    434
   1422.24   3.559    409
   1419.80   3.553    437
   1414.31   3.539    216
   1409.42   3.527     85
   1377.93   3.448     51
   1369.38   3.427    101
   1365.11   3.416    185
   1362.18   3.409    182
   1360.11   3.404    249
   1357.79   3.398     98
   1354.98   3.391    381
   1349.85   3.378    259
   1345.09   3.366     57
   1342.29   3.359     69

in DMSO-d6