141-76-4

3-碘丙酸(141-76-4)核磁图(¹HNMR)

产品名称:3-碘丙酸

CAS:141-76-4

分子式:C3H5IO2

分子量: 199.98

InChI:InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

InChIKey: KMRNTNDWADEIIX-UHFFFAOYSA-N

Smiles:C(O)(=O)CCI

Mass

MS-NW-4975          
3-iodopropionic acid
C3H5IO2             (Mass of molecular ion:    200)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       1.8
      15.0       1.7
      18.0       2.9
      25.0       2.0
      26.0      14.0
      27.0      55.3
      28.0      18.6
      29.0      38.5
      30.0       1.0
      31.0       3.3
      32.0       1.7
      42.0       5.8
      43.0       8.8
      44.0       3.1
      45.0      36.1
      46.0       1.0
      53.0       1.3
      55.0      13.8
      56.0       1.0
      72.0       6.4
      73.0     100.0
      74.0       3.8
     127.0      17.3
     128.0      21.8
     141.0       1.3
     155.0       8.3
     200.0      30.8
     201.0       1.2

90 MHz in D2O

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₃ H₅ I O₂	0.044 g : 0.5 ml D₂O
3-iodopropionic acid

    Assign.     Shift(ppm)

      A             3.340
      B             3.056
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

    308.13   3.441    352
    306.38   3.421    406
    302.31   3.376    505
    300.69   3.358    682
    299.94   3.350    984
    294.88   3.293    928
    293.75   3.280    990
    279.25   3.119   1000
    278.13   3.106    899
    272.94   3.048    995
    272.31   3.041    668
    270.69   3.023    515
    266.63   2.978    419
    264.81   2.957    361

¹H NMR	399.65 MHz
C₃ H₅ I O₂	0.039 g : 0.5 ml DMSO-d₆
3-iodopropionic acid

    Assign.     Shift(ppm)

      A             3.303
      B             2.904

     Hz     ppm     Int.

   1327.04   3.321    456
   1320.26   3.304   1000
   1313.67   3.288    534
   1167.50   2.922    534
   1160.91   2.905    967
   1154.13   2.888    449

in DMSO-d6