4702-32-3

DL-異檸檬酸內(nèi)酯(4702-32-3)質(zhì)譜(MS)

產(chǎn)品名稱:DL-異檸檬酸內(nèi)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

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

¹H NMR	399.65 MHz
C₆ H₆ O₆	0.028 g : 0.5 ml DMSO-d₆
DL-isocitric acid gamma-lactone

    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