5346-90-7

alpha-D-Cellobiose octaacetate(5346-90-7) IR1

Product Namealpha-D-Cellobiose octaacetate

Molecular FormulaC28H38O19

Molecular Weight678.59

InChIInChI=1/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+,28+/s3

InChIKey WOTQVEKSRLZRSX-DTTLXXDMNA-N

SmilesO([C@]1([H])O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)[C@@H]1[C@H](O[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C |&1:1,4,10,15,20,25,26,28,33,38,r|

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alpha-D-Cellobiose octaacetate(5346-90-7) IR1

    Assign.     Shift(ppm)

      A             6.255
      B             5.444
      C             5.152
      D             5.089
      E             5.015
      F             4.952
      G             4.523
      J     *1      4.483
      K     *2      4.403
      L     *1      4.119
      M     *2      4.051
      N             4.001
      P             3.804
      Q             3.679
      S     *3      2.183
      T     *3      2.138
      U     *3      2.096
      V     *3      2.047
      W     *3      2.041
      X     *3      2.017
      Y     *3      2.012
      Z     *3      1.991
     
     ASSIGNED BY H-H COSY

Spectral Code: 1H NMR : 400 MHz in CDCl3

alpha-D-Cellobiose octaacetate(5346-90-7) IR1

       ppm   Int.  Assign.

      170.46   263      1 *
      170.22   356      2 *
      170.21   305      3 *
      169.90   244      4 *
      169.66   222      5 *
      169.31   240      6 *
      169.09   226      7 *
      168.91   243      8 *
      100.96   437      9
       88.98   405     10
       76.11   421     11
       72.99   433     12
       72.03   442     13
       71.68   437     14
       70.78   438     15
       69.36   790     16
                       17
       67.81   428     18
       61.60   359     19
       61.37   349     20
       20.92   442     21 #
       20.82   445     22 #
       20.66   450     23 #
       20.58  1000     24 #
                       25 #
       20.53   915     26 #
                       27 #
       20.47   454     28 #
     
     ASSIGNED BY C-H COSY.

Spectral Code: 13C NMR : in CDCl3