9,10-苯并菲(217-59-4)核磁圖(¹³CNMR)

產(chǎn)品名稱:9,10-苯并菲

CAS:217-59-4

分子式:C18H12

分子量: 228.29

InChI:InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H

InChIKey: SLGBZMMZGDRARJ-UHFFFAOYSA-N

Smiles:C1=C2C(C3C(C4C2=CC=CC=4)=CC=CC=3)=CC=C1

Mass

MS-NW-0122          
triphenylene
C18H12              (Mass of molecular ion:    228)

   Source Temperature: 180 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      18.0       1.0
      88.0       1.2
     100.0       2.7
     101.0       3.4
     112.0       3.3
     112.5       1.9
     113.0       8.7
     113.5       3.2
     114.0       8.6
     114.5       1.6
     200.0       2.8
     201.0       1.5
     202.0       2.7
     224.0       4.6
     225.0       3.8
     226.0      22.7
     227.0      11.3
     228.0     100.0
     229.0      19.8
     230.0       2.2

400 MHz in CDCl3

parameter in CS2

¹H NMR	399.65 MHz
C₁₈ H₁₂	15.8 mg : 0.5 ml CDCl₃
triphenylene

    Assign.     Shift(ppm)

      A             8.636
      B             7.642

     Hz     ppm     Int.

   3460.45   8.659     51
   3459.35   8.656     67
   3456.30   8.649    676
   3452.88   8.640    545
   3450.07   8.633    560
   3446.66   8.625    712
   3443.60   8.617    101
   3439.94   8.608     24
   3061.89   7.662     85
   3058.72   7.654   1000
   3055.42   7.646    795
   3052.37   7.638    765
   3049.07   7.630    940
   3047.00   7.625     75
   3046.02   7.622    103
   3042.48   7.613     26

¹H NMR	300 MHz
C₁₈ H₁₂	5 % in CS₂
triphenylene

    Parameter     ppm  Hz

      D(A)         8.43
      D(B)         7.50
       J(A,A')         0.5
       J(A,B)          8.3
       J(A,B')         1.3
       J(A',B)         1.3
       J(A',B')        8.3
       J(B,B')         7.0
     
     BARTLE,K.D. ET AL. SPECTROCHIM.ACTA 22, 941 1966

     Hz     ppm     Int.

   2537.93   8.460     83
   2537.08   8.457     98
   2533.86   8.446    934
   2530.52   8.435    815
   2527.62   8.425    801
   2524.27   8.414   1000
   2521.00   8.403    111
   2520.25   8.401     96
   2258.75   7.529     96
   2258.00   7.527    111
   2254.74   7.516   1000
   2251.39   7.505    805
   2248.49   7.495    818
   2245.15   7.484    934
   2241.93   7.473     98
   2241.08   7.470     83

in CDCl3