86-74-8

咔唑(86-74-8)核磁图(¹³CNMR)

产品名称:咔唑

CAS:86-74-8

分子式:C12H9N

分子量: 167.21

InChI:InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H

InChIKey: UJOBWOGCFQCDNV-UHFFFAOYSA-N

Smiles:N1C2=C(C=CC=C2)C2=C1C=CC=C2

Mass

MS-NW-0378          
carbazole
C12H9N              (Mass of molecular ion:    167)

   Source Temperature: 140 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      39.0       1.3
      63.0       1.9
      69.0       1.2
      69.5       3.7
      70.0       1.4
      70.5       3.2
      75.0       1.1
      82.5       2.6
      83.0       1.2
      83.5      11.8
      84.0       1.6
      87.0       1.0
      89.0       1.2
     113.0       1.6
     114.0       1.1
     115.0       1.3
     138.0       1.2
     139.0       8.7
     140.0       6.7
     141.0       1.0
     164.0       2.1
     165.0       1.4
     166.0      16.1
     167.0     100.0
     168.0      13.5
     178.0       1.0

parameter in DMSO-d6

400 MHz in CDCl3

¹H NMR	300 MHz
C₁₂ H₉ N	5 wt% in DMSO
carbazole

    Parameter     ppm  Hz

      D(A)         8.104
      D(B)         7.158
      D(C)         7.388
      D(D)         7.502
      D(E)        11.21
       J(A,A')         0.0
       J(A,B)          7.89
       J(A,B')         0.0
       J(A,C)          1.23
       J(A,C')         0.0
       J(A,D)          0.67
       J(A,D')         0.0
       J(A,E)          0.7
       J(A',B)         0.0
       J(A',B')        7.89
       J(A',C)         0.0
       J(A',C')        1.23
       J(A',D)         0.0
       J(A',D')        0.67
       J(A',E)         0.7
       J(B,B')         0.0
       J(B,C)          7.24
       J(B,C')         0.0
       J(B,D)          0.96
       J(B,D')         0.0
       J(B,E)          0.0
       J(B',C)         0.0
       J(B',C')        7.24
       J(B',D)         0.0
       J(B',D')        0.96
       J(B',E)         0.0
       J(C,C')         0.0
       J(C,D)          8.13
       J(C,D')         0.0
       J(C,E)          0.0
       J(C',D)         0.0
       J(C',D')        8.13
       J(C',E)         0.0
       J(D,D')         0.0
       J(D,E)          0.0
       J(D',E)         0.0
     
     BALKAU,F. & HEFFERNAN,M.L. AUST.J.CHEM. 26, 1501 (1973)

     Hz     ppm     Int.

   3363.05  11.210    955
   2435.21   8.117    667
   2427.34   8.091    709
   2255.14   7.517    613
   2247.07   7.490   1000
   2224.38   7.415    476
   2223.16   7.411    481
   2217.16   7.391    623
   2216.09   7.387    782
   2209.09   7.364    369
   2207.87   7.360    362
   2155.14   7.184    495
   2154.23   7.181    493
   2147.16   7.157    813
   2140.17   7.134    384
   2139.17   7.131    377

¹H NMR	399.65 MHz
C₁₂ H₉ N	saturated in CDCl₃
carbazole

    Assign.     Shift(ppm)

      A             8.084
      B             8.03
      C             7.42
      D             7.42
      E             7.24
     
     CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

   3236.08   8.098    116
   3235.11   8.095    265
   3234.38   8.094    282
   3233.40   8.091    136
   3228.27   8.078    128
   3227.54   8.076    259
   3226.44   8.074    254
   3225.71   8.072    146
   3207.89   8.027     30
   2973.27   7.440     44
   2972.41   7.438     47
   2968.51   7.428    957
   2967.53   7.426   1000
   2965.09   7.420    499
   2964.23   7.418    515
   2963.62   7.416    531
   2962.52   7.413    484
   2955.57   7.396     55
   2954.47   7.393     57
   2906.13   7.272     42
   2901.25   7.260    261
   2897.95   7.252    258
   2896.48   7.248    203
   2893.43   7.240    305
   2890.26   7.232    239
   2888.55   7.228    194
   2885.38   7.220    205

in CDCl3