604-68-2

α-D-葡糖五乙酸酯(604-68-2)核磁圖(¹³CNMR)

分子式:C16H22O11

分子量: 390.34

InChI:InChI=1/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16+/s3

InChIKey: LPTITAGPBXDDGR-KFKMZHMLNA-N

Smiles:[C@@H]1(OC(=O)C)[C@@H](OC(=O)C)[C@H](O[C@H](COC(=O)C)[C@H]1OC(=O)C)OC(=O)C |&1:0,5,10,12,18,r|

Mass

MS-NW-7031          
alpha-D-glucose pentaacetate
C16H22O11           (Mass of molecular ion:    390)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       3.6
      18.0       1.4
      42.0       1.1
      43.0     100.0
      44.0       2.4
      61.0       1.1
      69.0       1.7
      70.0       1.0
      73.0       3.8
      80.0       1.0
      81.0       2.3
      85.0       1.9
      86.0       1.2
      97.0       3.0
      98.0      13.3
      99.0       1.7
     102.0       1.1
     103.0       6.2
     109.0       4.7
     112.0       1.0
     114.0       1.6
     115.0      17.4
     116.0       1.8
     126.0       1.8
     127.0       2.1
     139.0       1.6
     140.0       5.7
     145.0       4.0
     157.0      10.9
     158.0       3.2
     169.0       5.5
     199.0       1.6
     200.0       4.8
     242.0       7.1
     243.0       1.0
     331.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₆ H₂₂ O₁₁	0.038 g : 0.5 ml CDCl₃
alpha-D-glucose pentaacetate

    Assign.     Shift(ppm)

      A             6.334
      B             5.474
      C     *1      5.12
      D     *1      5.11
      E             4.274
      F             4.13
      G             4.10
      J     *2      2.186
      K     *2      2.096
      L     *2      2.046
      M     *2      2.032
      N     *2      2.021

     Hz     ppm     Int.

   2533.33   6.339    126
   2529.66   6.330    129
   2198.73   5.502     65
   2188.60   5.477    104
   2178.96   5.453     86
   2066.77   5.172     64
   2056.64   5.147     92
   2046.26   5.121    132
   2042.48   5.111    101
   2035.89   5.095     89
   2032.23   5.086     88
   1716.43   4.295     35
   1712.52   4.286     63
   1704.22   4.265     75
   1699.95   4.254     65
   1656.98   4.147     37
   1654.66   4.141     46
   1653.20   4.137     35
   1650.88   4.131     46
   1643.80   4.114    114
   1642.46   4.110     96
   1632.69   4.086     67
   1630.49   4.080     54
    873.66   2.187    964
    837.89   2.097    952
    835.33   2.091     78
    832.15   2.083     39
    830.20   2.078     32
    829.96   2.077     32
    829.71   2.077     32
    828.86   2.074     32
    823.73   2.062     49
    821.17   2.055     76
    817.99   2.047   1000
    813.96   2.037    142
    812.13   2.033    994
    807.62   2.021    989
    802.12   2.008     38

in CDCl3