582-52-5

雙丙酮葡萄糖(582-52-5)質(zhì)譜(MS)

產(chǎn)品名稱:雙丙酮葡萄糖

CAS:582-52-5

分子式:C12H20O6

分子量: 260.28

InChI:InChI=1/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/s3

InChIKey: KEJGAYKWRDILTF-GUCIZMNBNA-N

Smiles:O[C@H]1[C@@]([H])([C@]2([H])OC(C)(C)OC2)O[C@]2([H])OC(C)(C)O[C@]12[H] |&1:1,2,4,13,20,r|

Mass

MS-NW-9494          
1,2:5,6-di-O-isopropylidene-D-glucofranose
C12H20O6            (Mass of molecular ion:    260)

   Source Temperature: 150 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      15.0       2.8
      17.0       1.2
      18.0       6.0
      19.0       1.2
      27.0       2.6
      28.0       2.2
      29.0       4.5
      31.0       5.7
      39.0       2.6
      41.0       8.9
      42.0       4.3
      43.0      73.1
      44.0       2.6
      45.0       1.8
      53.0       1.0
      55.0      13.0
      56.0       1.0
      57.0       6.3
      58.0       2.5
      59.0      59.1
      60.0       4.4
      61.0       4.1
      68.0       1.7
      69.0      10.0
      70.0       2.0
      71.0       6.1
      72.0      11.3
      73.0      14.7
      81.0       3.9
      83.0       4.4
      85.0      20.3
      86.0       4.8
      87.0       1.0
      97.0       3.3
      98.0       2.4
      99.0       6.3
     100.0       6.7
     101.0     100.0
     102.0       5.8
     103.0       1.9
     109.0       4.2
     113.0       7.8
     114.0       3.3
     115.0       5.6
     125.0       1.3
     126.0       1.3
     127.0      30.2
     128.0       2.2
     129.0       7.8
     131.0       8.9
     142.0       1.5
     143.0       1.7
     144.0       1.3
     145.0       4.3
     159.0       5.8
     167.0       1.2
     185.0       1.2
     187.0      27.3
     188.0       2.6
     245.0      62.5
     246.0       7.8
     247.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₂₀ O₆	0.045 g : 0.5 ml CDCl₃
1,2:5,6-di-O-isopropylidene-D-glucofranose

    Assign.     Shift(ppm)

      A             5.942
      B             4.591
      C             4.340
      D             4.317
      E     *1      4.167
      F             4.063
      G     *1      4.006
      J             2.9
      K     *2      1.501
      L     *2      1.448
      M     *2      1.369
      N     *2      1.320

     Hz     ppm     Int.

   2376.83   5.948    195
   2373.17   5.939    194
   1812.74   4.536    198
   1809.08   4.527    190
   1744.38   4.365     67
   1738.28   4.350     89
   1736.57   4.346     73
   1732.91   4.337     79
   1731.08   4.332    101
   1730.47   4.330    101
   1726.81   4.321    193
   1724.24   4.315    208
   1673.22   4.187    118
   1666.99   4.172    106
   1664.55   4.166    151
   1658.33   4.150    122
   1628.78   4.076    128
   1626.10   4.069    122
   1620.97   4.056    111
   1618.29   4.050    105
   1607.42   4.023    138
   1602.17   4.009    131
   1598.75   4.001    109
   1593.51   3.988     98
    600.34   1.503    892
    578.86   1.449    886
    547.36   1.370   1000
    527.95   1.322    866

KBr disc