阿斯巴甜(22839-47-0)Raman光譜

分子式:C14H18N2O5

分子量: 294.31

InChI:InChI=1/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/s3

InChIKey: IAOZJIPTCAWIRG-ZOMVLEFPNA-N

Smiles:[C@H](C(=O)OC)(NC(=O)[C@@H](N)CC(=O)O)CC1C=CC=CC=1 |&1:0,8,r|

Mass

MS-NW-7876          
L-alpha-aspartyl-L-phenylalanine 1-methyl ester
C14H18N2O5          (Mass of molecular ion:    294)

   Source Temperature: 200 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      18.0       1.6
      27.0       1.8
      28.0       7.9
      39.0       2.4
      41.0       1.6
      42.0       3.0
      43.0       4.9
      44.0       1.8
      51.0       2.0
      55.0       3.0
      57.0       1.2
      60.0       1.6
      63.0       1.2
      65.0       7.1
      70.0       6.7
      77.0       3.2
      78.0       1.5
      83.0       1.6
      88.0       5.6
      89.0       2.0
      90.0       1.3
      91.0     100.0
      92.0      13.6
      97.0       9.5
     103.0       3.5
     104.0       2.3
     117.0       1.3
     118.0       1.8
     119.0       1.3
     120.0       5.7
     125.0       4.9
     128.0       1.3
     131.0       3.7
     132.0       1.0
     143.0      11.0
     144.0       1.2
     146.0       1.0
     162.0       1.0
     171.0      12.1
     172.0       1.2
     262.0      27.7
     263.0       4.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₈ N₂ O₅	0.038 g : 0.5 ml DMSO-d₆
L-alpha-aspartyl-L-phenylalanine 1-methyl ester

    Assign.     Shift(ppm)

      A             8.90
      B             7.292
      C             7.23
      D             4.49
      E             3.700
      F             3.607
      G     *1      3.047
      J     *1      2.946
      K     *2      2.466
      L     *2      2.229

     Hz     ppm     Int.

   2923.13   7.315     67
   2921.60   7.311     41
   2918.70   7.304     52
   2914.73   7.294    171
   2911.99   7.287     59
   2908.63   7.278    204
   2893.98   7.242    316
   2891.08   7.235     89
   2890.01   7.232     87
   2887.57   7.226    191
   2882.23   7.212     40
   2880.71   7.209     40
   1795.65   4.494     76
   1753.23   4.387     50
   1485.90   3.719     45
   1481.32   3.707     50
   1476.59   3.695     52
   1472.17   3.684     46
   1441.65   3.608   1000
   1229.10   3.076     37
   1223.60   3.062     41
   1215.36   3.042     68
   1209.87   3.028     61
   1187.29   2.971     65
   1178.44   2.949     69
   1173.40   2.937     44
   1164.70   2.915     40
    997.62   2.497     61
    996.55   2.494     53
    991.82   2.482     46
    980.07   2.453     56
    975.65   2.442     52
    901.79   2.257     48
    892.49   2.234     49
    885.62   2.216     39
    876.16   2.193     36

in DMSO-d6