D-GLUCOSE DIETHYL MERCAPTAL(1941-52-2) ¹H NMR

Product NameD-GLUCOSE DIETHYL MERCAPTAL

CAS 1941-52-2

Molecular FormulaC10H22O5S2

Molecular Weight286.41

InChIInChI=1S/C10H22O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-15H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1

InChIKey BTOYCPDACQXQRS-LURQLKTLSA-N

SmilesC(SCC)(SCC)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

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Mass

MS-IW-7687          
D-glucose diethyl dithioacetal
C10H22O5S2          (Mass of molecular ion:    286)

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

      17.0       1.1
      18.0       4.8
      26.0       1.5
      27.0       4.7
      28.0       3.7
      29.0       8.8
      30.0       1.1
      31.0       3.2
      32.0       1.0
      34.0       1.4
      35.0       1.9
      39.0       1.1
      41.0       2.7
      42.0       2.8
      43.0       5.6
      44.0       1.7
      45.0       7.4
      46.0       2.4
      47.0      10.2
      48.0       1.1
      55.0       2.5
      56.0       1.0
      57.0       3.2
      58.0       2.6
      59.0       7.0
      60.0       3.6
      61.0      13.7
      62.0      10.3
      63.0       4.8
      69.0       1.7
      71.0       3.3
      72.0       1.4
      73.0       7.6
      74.0       2.7
      75.0      18.9
      76.0       3.9
      77.0       8.6
      78.0       1.0
      79.0       1.5
      84.0       1.0
      85.0       8.3
      86.0       1.1
      87.0       4.2
      89.0       4.1
      91.0       2.6
      97.0       1.8
      99.0       1.0
     100.0       1.2
     101.0       1.2
     103.0      10.0
     104.0      12.8
     105.0      35.9
     106.0       7.1
     107.0      24.8
     108.0       1.8
     109.0       2.5
     115.0       3.0
     117.0       3.6
     119.0       1.8
     120.0       1.1
     127.0       3.5
     128.0       1.5
     129.0       1.5
     133.0       3.7
     135.0     100.0
     136.0      38.6
     137.0      11.7
     138.0       3.5
     145.0       4.8
     148.0       6.8
     149.0       1.1
     163.0       7.7
     175.0       1.0
     177.0       4.7
     189.0       1.8
     193.0       1.5
     207.0       6.4
     225.0       2.8
     286.0       6.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₂₂ O₅ S₂	0.038 g : 0.5 ml DMSO-d₆
D-glucose diethyl dithioacetal

    Assign.     Shift(ppm)

      A     *1      4.88
      B     *1      4.44
      C     *1      4.43
      D             4.33
      E     *1      4.26
      F             3.988
      G             3.95
      J             3.742
      K             3.574
      L             3.493
      M             3.39
      N             3.37
      P     *2      2.65
      Q     *2      2.62
      R     *3      1.188
      S     *3      1.177
     
     ASSIGNED BY H-H COSY

     Hz     ppm     Int.

   1952.51   4.886    159
   1947.39   4.873    163
   1777.59   4.448    137
   1772.71   4.436    258
   1766.48   4.421    159
   1734.74   4.341     58
   1729.25   4.327    123
   1723.63   4.313     65
   1708.37   4.275    120
   1701.66   4.258    131
   1596.44   3.995    210
   1591.31   3.982    232
   1585.21   3.967     53
   1583.13   3.962     60
   1578.00   3.949     96
   1573.49   3.938     59
   1571.41   3.932     54
   1503.30   3.762     53
   1498.05   3.749    133
   1492.92   3.736    126
   1487.67   3.723     47
   1364.01   3.414     49
   1358.28   3.399     87
   1356.20   3.394     86
   1353.39   3.387    117
   1347.66   3.373    150
   1343.87   3.363     51
   1341.92   3.358     82
   1339.60   3.352     71
   1070.68   2.680     61
   1067.63   2.672     72
   1063.23   2.661    197
   1060.30   2.654    251
   1055.79   2.642    226
   1053.47   2.636    482
   1046.02   2.618    442
   1040.16   2.603     57
   1038.70   2.600    142
    482.30   1.207    462
    477.66   1.196    479
    474.85   1.189   1000
    470.34   1.177    984
    467.41   1.170    487
    462.89   1.159    439

in DMSO-d6