49678-08-2

對硝桂皮醛(49678-08-2)核磁图(¹HNMR)

产品名称:對硝桂皮醛

CAS:49678-08-2

分子式:C9H7NO3

分子量: 177.16

InChI:InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H/b2-1+

InChIKey: ALGQVMMYDWQDEC-OWOJBTEDSA-N

Smiles:C(=O)/C=C/C1=CC=C([N+]([O-])=O)C=C1

Mass

MS-IW-2154          
trans-4-nitrocinnamaldehyde
C9H7NO3             (Mass of molecular ion:    177)

   Source Temperature: 120 °C
   Sample Temperature:  90 °C
   Direct, 75 eV

      27.0       3.1
      28.0       3.1
      29.0       3.1
      30.0       3.9
      37.0       1.2
      38.0       2.2
      39.0       6.1
      49.0       1.0
      50.0      14.5
      51.0      24.3
      52.0       5.7
      53.0       2.8
      54.0       2.2
      55.0       2.1
      61.0       1.9
      62.0       4.2
      63.0      11.1
      64.0       2.4
      65.0       5.6
      73.0       1.1
      74.0       9.1
      75.0      11.2
      76.0      15.4
      77.0      60.3
      78.0       4.4
      87.0       1.4
      89.0       4.2
      90.0       6.8
      91.0       9.5
      92.0       2.6
      98.0       1.8
     101.0       4.9
     102.0      39.4
     103.0      42.9
     104.0       4.3
     118.0       5.4
     119.0       3.5
     129.0       2.4
     130.0      76.7
     131.0      28.3
     132.0       2.8
     146.0       1.7
     147.0       1.8
     148.0       1.3
     149.0       1.3
     160.0     100.0
     161.0      11.3
     162.0       1.0
     176.0      19.1
     177.0      74.0
     178.0       7.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₇ N O₃	0.031 g : 0.5 ml CDCl₃
trans-4-nitrocinnamaldehyde

    Assign.     Shift(ppm)

      A             9.795
      B             8.306
      C             7.763
      D             7.565
      E             6.832
     
     J(A,E)=7.5HZ
     J(D,E)=16.2HZ

     Hz     ppm     Int.

   3918.61   9.806    936
   3911.13   9.787   1000
   3325.96   8.323    116
   3323.67   8.317    841
   3321.84   8.312    286
   3319.70   8.307     35
   3317.11   8.301    288
   3314.97   8.295    950
   3312.68   8.289    119
   3109.28   7.781    124
   3108.83   7.779    125
   3106.99   7.775    759
   3106.38   7.773    844
   3104.86   7.769    279
   3104.40   7.768    249
   3102.11   7.763     39
   3099.52   7.756    270
   3097.99   7.752    782
   3097.38   7.751    687
   3095.55   7.746     97
   3095.09   7.745     97
   3032.07   7.587    425
   3015.90   7.547    470
   2741.85   6.861    574
   2734.38   6.842    589
   2725.83   6.821    489
   2718.35   6.802    490

in CDCl3