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7208-47-1

山梨醇六乙酸酯(7208-47-1)核磁图(1HNMR)

产品名称:山梨醇六乙酸酯

CAS:7208-47-1

分子式:C18H26O12

分子量: 434.39

InChI:InChI=1S/C18H26O12/c1-9(19)25-7-15(27-11(3)21)17(29-13(5)23)18(30-14(6)24)16(28-12(4)22)8-26-10(2)20/h15-18H,7-8H2,1-6H3/t15-,16+,17-,18-/m1/s1

InChIKey: NJVBTKVPPOFGAT-XMTFNYHQSA-N

Smiles:C(OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C

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    Mass

    MS-NW-6890          
    D-sorbitol hexaacetate
    C18H26O12           (Mass of molecular ion:    434)
    

       Source Temperature: 180 °C
       Sample Temperature: 110 °C
       Direct, 75 eV
    

          15.0       2.6
          18.0       2.8
          28.0       1.1
          42.0       1.0
          43.0     100.0
          44.0       2.4
          55.0       1.0
          61.0       1.1
          68.0       1.5
          69.0       2.2
          73.0       2.6
          85.0       4.6
          86.0       3.4
          97.0       3.9
          98.0       1.9
         103.0       9.7
         110.0       3.3
         111.0       1.8
         115.0      18.7
         116.0       3.8
         127.0       6.0
         128.0       9.8
         129.0       1.0
         139.0       9.4
         140.0       1.3
         145.0      17.7
         146.0       1.2
         152.0       3.0
         153.0       3.1
         157.0       9.2
         158.0       3.1
         170.0       9.9
         171.0       1.3
         175.0       2.1
         187.0      12.7
         188.0       1.2
         212.0       1.9
         217.0      10.3
         218.0       1.1
         230.0       1.2
         259.0       5.8
         272.0       1.2
         289.0       8.2
         290.0       1.2
         361.0       2.9
    

400 MHz in CDCl3

90 MHz in CDCl3

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    1H NMR 399.65 MHz
    C18 H26 O12 0.045 g : 0.5 ml CDCl3
    D-sorbitol hexaacetate
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 5.44 B *1 5.42 C *2 5.253 D *2 5.057 E *3 4.373 F *3 4.257 G *3 4.138 J *3 4.035 K *4 2.142 L *4 2.093 M *4 2.083 N *4 2.079 P *4 2.065 Q *4 2.060 ASSIGNED BY COSY. A AMD B WERE CONFIRMED BY LAOCN PROGRAM. 90MHZ : HSP-03-782

         Hz     ppm     Int.
    

       2179.81   5.455     41
       2175.78   5.445     91
       2173.46   5.439     34
       2172.00   5.435     63
       2170.65   5.432    153
       2169.43   5.429     77
       2167.97   5.425     31
       2165.16   5.418     96
       2161.01   5.408     46
       2103.27   5.263     32
       2101.20   5.258     48
       2097.05   5.248     47
       2094.85   5.242     30
       2025.02   5.067     30
       2023.44   5.064     41
       2022.09   5.060     33
       2019.65   5.054     33
       2018.31   5.051     37
       2016.60   5.046     31
       1755.98   4.394     53
       1751.95   4.384     54
       1743.90   4.364     64
       1739.87   4.354     61
       1710.45   4.280     43
       1706.79   4.271     43
       1698.00   4.249     69
       1694.34   4.240     63
       1660.89   4.156     71
       1655.64   4.143     71
       1648.56   4.126     48
       1643.19   4.112     46
       1621.09   4.057     60
       1614.99   4.042     60
       1609.01   4.027     53
       1602.91   4.011     50
        856.20   2.143    893
        845.46   2.116     31
        843.99   2.112     32
        836.67   2.094    900
        832.52   2.084    895
        831.05   2.080   1000
        828.74   2.074     97
        825.44   2.066    914
        823.36   2.061    987
    

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    1H NMR 89.56 MHz
    C18 H26 O12 0.048 g : 0.5 ml CDCl3
    D-sorbitol hexaacetate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.47 to 5.37 B *1 5.27 C *1 5.07 D *2 4.36 E *2 4.25 F *2 4.14 G *2 4.05 J *3 2.136 K *3 2.088 L *3 2.075 M *3 2.075 N *3 2.059 P *3 2.055 400MHZ : HSP-41-834

         Hz     ppm     Int.
    

        489.63   5.468     50
        487.69   5.446     34
        485.31   5.419     43
        483.38   5.398     89
        481.38   5.375     22
        479.63   5.356     22
        400.25   4.470     23
        396.31   4.426     22
        388.19   4.335     54
        384.31   4.292     41
        379.81   4.241     54
        376.00   4.199     99
        370.81   4.141     52
        369.25   4.123     46
        363.44   4.059     45
        191.38   2.137    616
        187.06   2.089    682
        185.88   2.076   1000
        184.50   2.061    808
        184.13   2.056    795
    

in CDCl3

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KBr disc

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nujol mull

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