5469-45-4

DL-N-乙酰氨基肉桂酸(5469-45-4)核磁图(¹HNMR)

产品名称:DL-N-乙酰氨基肉桂酸

CAS:5469-45-4

分子式:C11H11NO3

分子量: 205.21

InChI:InChI=1S/C11H11NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)

InChIKey: XODAOBAZOQSFDS-UHFFFAOYSA-N

Smiles:C(O)(=O)C(NC(C)=O)=CC1=CC=CC=C1

Mass

MS-NW-1949          
alpha-acetamidocinnamic acid
C11H11NO3           (Mass of molecular ion:    205)

   Source Temperature: 220 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      14.0       1.3
      15.0       4.9
      17.0       1.2
      18.0       5.7
      27.0       1.3
      28.0       2.6
      38.0       1.6
      39.0       5.8
      40.0       1.0
      41.0       1.5
      42.0       3.1
      43.0      94.8
      44.0       6.5
      50.0       3.1
      51.0       4.8
      52.0       1.6
      62.0       2.3
      63.0       6.8
      64.0       2.5
      65.0       3.9
      74.0       1.2
      75.0       1.5
      76.0       2.1
      77.0       3.7
      79.0       1.4
      89.0      13.9
      90.0      17.7
      91.0      17.5
      92.0       2.8
     102.0       4.3
     104.0       1.2
     115.0       1.9
     116.0       8.4
     117.0     100.0
     118.0      24.9
     119.0      14.8
     120.0       1.2
     143.0       3.7
     144.0       1.5
     159.0       6.0
     161.0       5.5
     162.0       1.2
     163.0      72.6
     164.0       7.6
     187.0      13.9
     188.0       2.0
     205.0      10.6
     206.0       1.3

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₁₁ H₁₁ N O₃	0.038 g : 0.5 ml DMSO-d₆
alpha-acetamidocinnamic acid

    Assign.     Shift(ppm)

      A            12.6
      B             9.45
      C             7.62
      D             7.44
      E             7.37
      F             7.23
      G             1.987
     
     CALCULATED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    846.63   9.454    148
    846.29   9.450    149
    688.04   7.683     87
    686.24   7.663     75
    683.59   7.633    151
    679.92   7.592    214
    677.95   7.570    226
    674.45   7.531     76
    673.00   7.515     56
    668.47   7.464    116
    666.93   7.447    104
    664.88   7.424    306
    663.51   7.409    258
    660.18   7.372    410
    657.96   7.347    342
    647.36   7.229    245
    177.99   1.988   1000

DMSO-d6