7318-00-5

3-氨基巴豆酸乙酯(7318-00-5)核磁图(¹³CNMR)

产品名称:3-氨基巴豆酸乙酯

CAS:7318-00-5

分子式:C6H11NO2

分子量: 129.16

InChI:InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3

InChIKey: YPMPTULBFPFSEQ-UHFFFAOYSA-N

Smiles:C(OCC)(=O)C=C(N)C

Mass

MS-NW-6578          
ethyl 3-amino-2-butenoate
C6H11NO2            (Mass of molecular ion:    129)

   Source Temperature: 250 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      14.0       2.4
      15.0       3.6
      18.0       3.3
      26.0       3.4
      27.0       9.5
      28.0      14.2
      29.0       8.8
      30.0       5.0
      31.0       8.0
      38.0       1.4
      39.0       4.3
      40.0       6.4
      41.0      12.5
      42.0      32.0
      43.0       5.7
      44.0       5.3
      45.0       4.8
      46.0       1.6
      52.0       1.1
      54.0       4.0
      55.0       4.5
      56.0       1.2
      57.0      43.1
      58.0       1.8
      60.0       1.2
      67.0       1.2
      68.0       8.0
      82.0       1.0
      83.0      21.3
      84.0     100.0
      85.0       8.1
      86.0       1.2
      88.0       1.2
     101.0       3.3
     129.0      33.0
     130.0       2.6

90 MHz in CDCl3

in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₁ N O₂	0.05 ml : 0.5 ml CDCl₃
ethyl 3-amino-2-butenoate

    Assign.     Shift(ppm)

      A             6.34
      B             4.500
      C             4.093
      D             1.881
      E             1.239
     
     J(B,D)=-0.5HZ

     Hz     ppm     Int.

    403.38   4.505    213
    402.75   4.497    212
    377.50   4.216    118
    370.31   4.135    387
    363.25   4.056    403
    356.25   3.978    135
    168.81   1.885   1000
    168.31   1.880    997
    118.00   1.318    443
    115.81   1.294     40
    115.13   1.286     39
    114.81   1.282     40
    114.38   1.278     40
    113.94   1.273     42
    111.00   1.240    887
    105.81   1.182     37
    103.81   1.160    388