469-90-9

景天庚酮糖(469-90-9)質(zhì)譜(MS)

產(chǎn)品名稱:景天庚酮糖

CAS:469-90-9

分子式:C7H12O6

分子量: 192.17

InChI:InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2

InChIKey: GKUQBELMWYQKKJ-UHFFFAOYSA-N

Smiles:C(C12OCC(C(O)C(O)C1O)O2)O

¹HNMR

IR1

Mass

MS-NW-9096          
2,7-anhydro-beta-D-altro-2-heptulopyranose
C7H12O6 H2O         (Mass of molecular ion:    192)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       4.3
      18.0       2.1
      19.0       5.2
      27.0       5.3
      28.0       5.4
      29.0      13.8
      30.0       2.1
      31.0      23.3
      39.0       2.6
      41.0       6.0
      42.0       6.7
      43.0      13.5
      44.0       5.8
      45.0       6.7
      47.0       1.2
      49.0      11.0
      53.0       1.8
      55.0       6.6
      56.0      13.7
      57.0      75.8
      58.0       4.1
      59.0       1.6
      60.0     100.0
      61.0       7.7
      69.0      12.3
      70.0      14.4
      71.0       9.0
      72.0       2.0
      73.0      34.2
      74.0       9.7
      75.0       1.4
      77.0      21.1
      81.0       1.9
      85.0       2.7
      86.0       1.5
      87.0       2.5
      91.0       3.4
      97.0       4.4
      98.0      11.6
      99.0       8.7
     102.0      15.4
     103.0       3.8
     115.0       1.9
     116.0       2.6
     119.0      13.9
     131.0       5.7
     132.0       2.8
     174.0       4.2
     175.0       1.8

400 MHz in D2O

¹H NMR	399.65 MHz
C₇ H₁₂ O₆	saturated in D₂O
2,7-anhydro-beta-D-altro-2-heptulopyranose

    Assign.     Shift(ppm)

      A             4.692
      B             4.008
      C     *1      3.905
      D     *1      3.87
      E     *2      3.85
      F     *2      3.821
      G             3.763
      J             3.671
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

   1878.66   4.701    216
   1877.56   4.699    219
   1876.34   4.695    221
   1874.63   4.691    224
   1873.41   4.688    214
   1872.19   4.685    241
   1605.59   4.018    333
   1603.03   4.012    341
   1601.07   4.007    386
   1598.63   4.001    361
   1567.63   3.923    192
   1566.28   3.920    238
   1559.33   3.902    539
   1558.11   3.899    559
   1552.37   3.885    461
   1547.00   3.871    514
   1544.19   3.864    210
   1538.70   3.851    228
   1535.40   3.842   1000
   1529.66   3.828    966
   1516.97   3.796    230
   1511.84   3.783    255
   1507.32   3.772    227
   1502.93   3.761    371
   1498.54   3.750    351
   1470.58   3.680    733
   1461.67   3.658    480

KBr disc