ChemicalBook
English   Japanese   Germany   Korea
返回ChemicalBook首页>CAS数据库列表>4702-32-3更多图谱> DL-异柠檬酸内酯(4702-32-3)红外图谱(IR1)

4702-32-3

DL-异柠檬酸内酯(4702-32-3)红外图谱(IR1)

产品名称:DL-异柠檬酸内酯

CAS:4702-32-3

分子式:C6H6O6

分子量: 174.11

InChI:InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)

InChIKey: UKZDIMBDWHZXOK-UHFFFAOYSA-N

Smiles:C1(OC(C(O)=O)C(C(O)=O)C1)=O

  • 图谱
    Mass

    MS-NW-2294          
    DL-isocitric acid gamma-lactone
    C6H6O6              (Mass of molecular ion:    174)
    

       Source Temperature: 230 °C
       Sample Temperature: 270 °C
       Direct, 75 eV
    

          12.0       2.0
          14.0       1.5
          16.0       5.0
          17.0      11.3
          18.0      49.6
          22.0       1.0
          25.0       1.4
          26.0       6.8
          27.0       9.7
          28.0      58.7
          29.0       7.2
          30.0       1.0
          37.0       3.2
          38.0       4.7
          39.0      16.9
          40.0      11.1
          41.0       6.2
          42.0       3.8
          43.0       2.5
          44.0     100.0
          45.0       5.0
          46.0       1.0
          53.0       1.3
          54.0       1.2
          55.0      13.6
          56.0       7.9
          57.0       2.2
          58.0       1.2
          66.0       1.1
          68.0       9.2
          69.0       2.1
          71.0       1.0
          73.0       1.4
          74.0       1.6
          83.0       1.3
          84.0      18.2
          85.0       1.5
          86.0       3.6
         101.0       1.8
         129.0       1.9
    

400 MHz in DMSO-d6

  • 图谱

    1H NMR 399.65 MHz
    C6 H6 O6 0.028 g : 0.5 ml DMSO-d6
    DL-isocitric acid gamma-lactone
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 12. B *1 5.5 C 4.211 D 3.128 E 2.560 F 2.436 J(C,D)=3.6HZ J(D,F)=4.4HZ J(E,D)=10.0HZ J(E,F)=-16.8HZ

         Hz     ppm     Int.
    

       1684.69   4.216    995
       1681.27   4.207   1000
       1407.54   3.522     64
       1259.24   3.151    235
       1254.97   3.141    391
       1251.12   3.131    318
       1249.62   3.127    323
       1245.56   3.117    389
       1241.29   3.106    259
       1038.93   2.600    344
       1029.10   2.576    316
       1025.68   2.567     72
       1022.05   2.558    558
       1012.01   2.533    591
        994.70   2.489     56
        993.84   2.487     55
        982.31   2.458    521
        977.82   2.447    560
        965.42   2.416    340
        960.94   2.405    301
    

in DMSO-d6

  • 图谱

KBr disc

  • 图谱

nujol mull

  • 图谱

  • 图谱

×