7772-79-4

BETA-D-GLUCOSAMINE PENTAACETATE(7772-79-4) IR2

Product NameBETA-D-GLUCOSAMINE PENTAACETATE

Molecular FormulaC16H23NO10

Molecular Weight389.35

InChIInChI=1/C6H13NO5.5C2H4O2/c7-3-5(10)4(9)2(1-8)12-6(3)11;5*1-2(3)4/h2-6,8-11H,1,7H2;5*1H3,(H,3,4)/t2-,3-,4-,5-,6-;;;;;/s3

InChIKey STTVBAVCXJIOBC-YRYBORGYNA-N

SmilesO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.C(O)(=O)C.C(O)(=O)C.C(O)(=O)C.C(O)(=O)C.C(O)(=O)C |&1:1,3,6,8,10,r|

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BETA-D-GLUCOSAMINE PENTAACETATE(7772-79-4) IR2
Mass

MS-KW-0082          
2-acetamido-1,3,4,6-tetra-O-acetyl-2-deoxy-beta-D-glucopyranose
C16H23NO10          (Mass of molecular ion:    389)

   Source Temperature: 190 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      14.0       2.9
      15.0       4.2
      17.0       1.0
      18.0       4.8
      27.0       1.2
      28.0       5.4
      29.0       2.2
      39.0       1.1
      40.0       1.1
      41.0       4.4
      42.0      14.4
      43.0     100.0
      44.0       3.5
      45.0       9.7
      55.0       2.7
      56.0       1.1
      59.0       2.5
      60.0      11.5
      61.0       1.1
      68.0       1.2
      69.0       1.8
      70.0       1.0
      71.0       1.1
      72.0       2.7
      73.0       1.6
      79.0       1.4
      80.0       1.6
      81.0       2.7
      82.0       1.0
      83.0      10.5
      84.0      17.9
      85.0       8.3
      86.0       1.1
      96.0       6.1
      97.0       4.4
      98.0       2.1
      99.0       1.1
     100.0       1.1
     101.0       2.1
     102.0       4.2
     103.0       1.2
     108.0       1.4
     109.0       1.9
     112.0       5.2
     113.0       1.4
     114.0       9.8
     115.0       3.8
     116.0       1.1
     123.0       1.5
     124.0       8.1
     125.0      24.6
     126.0       9.5
     127.0       3.0
     130.0       1.2
     136.0       4.9
     138.0       4.5
     139.0       4.8
     140.0       1.3
     142.0       2.3
     143.0       1.1
     149.0       3.0
     150.0       3.8
     154.0      10.9
     155.0       1.4
     156.0       3.7
     166.0       8.1
     167.0      18.7
     168.0       4.8
     181.0       1.2
     184.0       2.8
     185.0       1.5
     196.0       3.6
     198.0       1.1
     199.0       1.1
     209.0       6.3
     210.0       1.6
     227.0       2.0
     241.0       1.9

400 MHz in DMSO-d6

BETA-D-GLUCOSAMINE PENTAACETATE(7772-79-4) IR2

¹H NMR	399.65 MHz
C₁₆ H₂₃ N O₁₀	0.040 g : 0.5 ml DMSO-d₆
2-acetamido-1,3,4,6-tetra-O-acetyl-2-deoxy-beta-D-glucopyranose

    Assign.     Shift(ppm)

      A             7.99
      B             5.727
      C             5.180
      D             4.890
      E     *1      4.190
      F     *1      3.98
      G             3.99
      J             3.94
      K     *2      2.051
      L     *2      2.009
      M     *2      1.977
      N     *2      1.926
      P     *2      1.769
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   3198.36   8.003     89
   3189.21   7.981     94
   2293.33   5.739    157
   2284.55   5.717    164
   2080.44   5.206     69
   2070.92   5.182     99
   2069.95   5.180     95
   2060.55   5.156     85
   1964.11   4.915     62
   1954.47   4.891    104
   1944.70   4.867     55
   1683.47   4.213     31
   1678.71   4.201     58
   1670.65   4.181     67
   1666.50   4.170     50
   1605.96   4.019     39
   1603.76   4.013     55
   1602.66   4.011     42
   1599.85   4.004    137
   1596.19   3.994     45
   1593.75   3.988     58
   1591.31   3.982     54
   1587.89   3.974     98
   1578.13   3.949     74
   1576.90   3.946     54
   1568.97   3.926     49
   1567.75   3.923     71
   1558.72   3.901     34
    819.70   2.052    946
    802.98   2.010   1000
    797.73   1.997     32
    797.49   1.996     32
    790.53   1.979    948
    769.90   1.927    952
    707.15   1.770    870

in DMSO-d6