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N-乙酰-L-酪氨酸乙酯(840-97-1)Raman光谱

分子式:C13H17NO4

分子量: 251.28

InChI:InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1

InChIKey: SKAWDTAMLOJQNK-LBPRGKRZSA-N

Smiles:C(OCC)(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O


  • Mass

    MS-NW-2342          
    N-acetyl-L-tyrosine ethyl ester
    C13H17NO4 H2O       (Mass of molecular ion:    251)
    

       Source Temperature: 240 °C
       Sample Temperature: 160 °C
       Direct, 75 eV
    

          15.0       3.2
          18.0       1.1
          27.0       3.5
          28.0       5.2
          29.0       4.4
          31.0       1.2
          39.0       2.8
          42.0       1.1
          43.0      29.4
          46.0       1.3
          51.0       2.5
          52.0       1.4
          53.0       2.0
          55.0       1.2
          57.0       1.5
          60.0       6.4
          63.0       1.0
          65.0       2.1
          74.0       7.6
          77.0       9.0
          78.0       2.4
          79.0       2.0
          88.0       1.7
          91.0       7.0
          94.0       1.0
          99.0       6.5
         102.0      14.2
         103.0       2.5
         106.0       1.1
         107.0     100.0
         108.0      10.1
         118.0       2.2
         119.0       3.2
         120.0      14.7
         121.0       1.6
         133.0       1.4
         134.0       2.0
         135.0       5.0
         136.0      20.5
         137.0       2.0
         145.0       1.0
         147.0      20.6
         148.0       3.1
         164.0       5.8
         177.0       2.3
         178.0      14.9
         179.0       1.7
         192.0      68.3
         193.0       8.4
         251.0       1.1
    

90 MHz at 50C


  • 1H NMR 89.56 MHz
    C13 H17 N O4 saturated in CDCl3 at 50C
    N-acetyl-L-tyrosine ethyl ester
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.93 B 6.74 C 6.13 D 4.81 E 4.164 F 3.00 G 1.959 J 1.243 J(C,D)=8.0HZ

         Hz     ppm     Int.
    

        627.06   7.002    111
        625.00   6.979     61
        620.63   6.930     83
        618.31   6.904    258
        608.75   6.798     74
        606.38   6.771    321
        604.00   6.745     89
        600.00   6.700     66
        597.69   6.674    135
        434.31   4.850     68
        428.25   4.782     46
        426.25   4.760     58
        384.00   4.288     66
        376.88   4.209    215
        369.69   4.128    229
        362.56   4.049     78
        273.13   3.050    127
        272.44   3.042    124
        269.75   3.012     41
        267.44   2.987    116
        265.94   2.970    107
        175.50   1.960   1000
        118.25   1.321    262
        111.19   1.242    558
        104.00   1.162    231
    

in CDCl3



KBr disc



nujol mull



4880 A,200 M,powder



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