18549-40-1

单丙酮葡萄糖(18549-40-1)核磁图(¹HNMR)

产品名称:单丙酮葡萄糖

CAS:18549-40-1

分子式:C9H16O6

分子量: 220.22

InChI:InChI=1/C9H16O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,10-12H,3H2,1-2H3/t4-,5+,6-,7-,8-/s3

InChIKey: BGGCXQKYCBBHAH-FHYXRTTRNA-N

Smiles:O[C@H]1[C@]([H])(O[C@]2([H])OC(C)(C)O[C@]12[H])[C@H](O)CO |&1:1,2,5,12,14,r|

Mass

MS-NW-6635          
1,2-O-isopropylidene-D-glucofuranose
C9H16O6             (Mass of molecular ion:    220)

   Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       6.4
      18.0       3.2
      19.0       5.4
      27.0       5.6
      28.0       2.0
      29.0       6.7
      31.0      13.8
      39.0       4.1
      41.0       6.6
      42.0       2.4
      43.0      49.6
      44.0       3.0
      45.0       4.3
      55.0       6.3
      56.0       1.9
      57.0       6.2
      58.0       2.2
      59.0     100.0
      60.0       5.4
      61.0       7.1
      69.0       4.4
      71.0      10.1
      72.0       1.1
      73.0      48.4
      74.0       2.5
      81.0       1.1
      83.0       1.2
      84.0       1.2
      85.0      29.5
      86.0       3.5
      87.0       1.1
      89.0       1.0
      91.0       1.8
      97.0       2.1
      99.0       2.1
     100.0      10.5
     101.0       8.7
     102.0       2.3
     103.0       1.6
     104.0       1.5
     109.0       1.6
     113.0       8.8
     114.0       1.0
     115.0       1.1
     127.0      11.5
     128.0       1.0
     129.0       2.9
     131.0       3.8
     142.0       1.4
     145.0       2.0
     149.0       1.2
     159.0      25.1
     160.0       2.3
     177.0       1.0
     189.0       1.3
     205.0      25.9
     206.0       2.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₁₆ O₆	0.036 g : 0.5 ml DMSO-d₆
1,2-O-isopropylidene-D-glucofuranose

    Assign.     Shift(ppm)

      A             5.785
      B             5.13
      C             4.65
      D             4.45
      E             4.369
      F             4.028
      G             3.828
      J             3.686
      K     *1      3.549
      L     *1      3.36
      M     *2      1.366
      N     *2      1.225
     
     ASSIGNED BY H-H COSY
     SIGNAL L IS OVERLAPPED BY H2O AT 3.36 PPM

     Hz     ppm     Int.

   2314.21   5.791    245
   2310.55   5.782    238
   2052.61   5.137     90
   2052.00   5.135     90
   2051.27   5.133     89
   2050.90   5.132     89
   2050.42   5.131     89
   1862.55   4.661     80
   1857.67   4.649     77
   1783.57   4.463     61
   1777.95   4.449    120
   1772.34   4.435     61
   1748.17   4.375    239
   1744.38   4.365    227
   1610.11   4.029    146
   1536.01   3.844    117
   1533.45   3.837    106
   1527.47   3.823    149
   1524.90   3.816    137
   1473.88   3.688     62
   1473.27   3.687     62
   1472.53   3.685     61
   1472.05   3.684     61
   1471.44   3.682     61
   1469.12   3.677     56
   1468.87   3.676     56
   1429.08   3.576     41
   1426.15   3.569     49
   1424.07   3.564     50
   1420.90   3.556     44
   1417.97   3.549     59
   1414.92   3.541     64
   1412.96   3.536     63
   1409.91   3.528     45
   1352.91   3.386     50
   1341.55   3.357     79
   1335.94   3.343     64
   1330.08   3.329     32
    545.90   1.366   1000
    489.50   1.225    934

in DMSO-d6