13115-71-4

甘氨酰-L-谷氨酰胺一水合物(13115-71-4)红外图谱(IR2)

产品名称:甘氨酰-L-谷氨酰胺一水合物

CAS:13115-71-4

分子式:C7H13N3O4

分子量: 203.2

InChI:InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1

InChIKey: PNMUAGGSDZXTHX-BYPYZUCNSA-N

Smiles:C(O)(=O)[C@H](CCC(N)=O)NC(=O)CN

Mass

MS-IW-4948          
glycyl-L-glutamine
C7H13N3O4           (Mass of molecular ion:    203)

   Source Temperature: 170 °C
   Sample Temperature: 220 °C
   Direct, 75 eV

      15.0       1.4
      16.0      10.5
      17.0      10.2
      18.0      17.8
      26.0       2.5
      27.0       8.7
      28.0      33.7
      29.0       6.8
      30.0      26.7
      31.0       1.1
      38.0       1.1
      39.0       4.4
      40.0       2.5
      41.0      23.7
      42.0      12.5
      43.0       6.5
      44.0      11.0
      45.0       2.1
      52.0       1.7
      53.0       1.5
      54.0       7.2
      55.0      16.5
      56.0      25.4
      57.0       6.0
      58.0       2.2
      59.0      18.1
      66.0       1.6
      67.0       2.1
      68.0       5.3
      69.0      10.3
      70.0       4.4
      71.0       1.5
      72.0       4.9
      73.0       7.4
      82.0       3.4
      83.0      14.7
      84.0      97.1
      85.0      15.0
      86.0       1.3
      95.0       5.2
      96.0       2.9
      97.0      19.5
      98.0       5.0
      99.0       5.0
     100.0       1.8
     101.0       1.0
     111.0       6.2
     112.0       4.7
     113.0       3.2
     114.0       6.5
     123.0       1.4
     124.0       5.3
     125.0       7.6
     126.0      20.5
     127.0       6.3
     128.0       1.0
     129.0       1.6
     139.0       3.9
     140.0       9.9
     141.0       1.0
     142.0       2.2
     167.0       8.9
     168.0     100.0
     169.0       9.2
     170.0       1.2
     185.0       1.2
     207.0       1.6

400 MHz in D2O

¹H NMR	399.65 MHz
C₇ H₁₃ N₃ O₄	0.047 g : 0.5 ml D₂O
glycyl-L-glutamine

    Assign.     Shift(ppm)

      A             4.220
      B             3.87
      C             2.341
      D     *1      2.143
      E     *1      1.969

     Hz     ppm     Int.

   1693.48   4.238    151
   1688.60   4.226    168
   1684.94   4.217    177
   1680.05   4.204    157
   1562.87   3.911     52
   1546.88   3.871    966
   1545.29   3.867   1000
   1529.17   3.827     52
    943.97   2.362    251
    940.43   2.354     44
    936.16   2.343    628
    928.47   2.324    359
    873.54   2.186     53
    868.65   2.174     56
    865.97   2.167     67
    865.23   2.165     60
    860.96   2.155     76
    859.62   2.151    108
    857.67   2.147     51
    854.61   2.139     76
    851.68   2.132    138
    846.68   2.119    122
    843.63   2.111     54
    838.62   2.099     49
    803.96   2.012     64
    796.88   1.994     95
    795.78   1.992    117
    789.92   1.977     71
    788.45   1.973    127
    782.47   1.958    101
    781.62   1.956     84
    780.40   1.953     79
    773.93   1.937     97
    766.36   1.918     36

in D2O