82-86-0

苊醌(82-86-0)質(zhì)譜(MS)

產(chǎn)品名稱:苊醌

CAS:82-86-0

分子式:C12H6O2

分子量: 182.17

InChI:InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H

InChIKey: AFPRJLBZLPBTPZ-UHFFFAOYSA-N

Smiles:C1(=O)C2C3C(C=CC=2)=CC=CC=3C1=O

Mass

MS-NW-0134          
acenaphthoquinone
C12H6O2             (Mass of molecular ion:    182)

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

      28.0       1.6
      37.0       1.6
      38.0       1.4
      39.0       2.5
      49.0       1.3
      50.0       9.7
      51.0       3.5
      52.0       1.4
      61.0       4.4
      62.0       5.4
      63.0      15.4
      63.5       1.1
      73.0       1.9
      74.0      17.9
      75.0       9.5
      76.0      12.5
      77.0       4.1
      85.0       2.1
      86.0       4.3
      87.0       7.3
      91.0       1.2
      97.0       1.1
      98.0       8.3
      99.0       7.0
     100.0       6.1
     122.0       1.7
     125.0       4.9
     126.0      99.1
     127.0      11.3
     139.0       1.3
     140.0       1.8
     154.0     100.0
     155.0      12.3
     156.0       1.1
     168.0       2.1
     182.0      46.8
     183.0       6.4

400 MHz in DMSO-d6 (at 55.C)

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₆ O₂	0.022 g : 0.5 ml DMSO-d₆ at 55C
acenaphthoquinone

    Assign.     Shift(ppm)

      A             8.432
      B             8.071
      C             7.917

     Hz     ppm     Int.

   3374.51   8.444    737
   3373.90   8.443    848
   3370.61   8.434     27
   3369.51   8.432     28
   3366.09   8.423    840
   3365.48   8.422    945
   3362.30   8.414     23
   3229.74   8.082    714
   3229.13   8.080    768
   3222.66   8.064    890
   3222.05   8.063   1000
   3171.39   7.936    776
   3167.11   7.925     32
   3164.43   7.919    685
   3163.09   7.915    796
   3160.28   7.908     33
   3156.01   7.897    585

¹H NMR	399.65 MHz
C₁₂ H₆ O₂	saturated in CDCl₃
acenaphthoquinone

    Assign.     Shift(ppm)

      A             8.294
      B             8.130
      C             7.867

     Hz     ppm     Int.

   3319.82   8.307    836
   3319.09   8.305    925
   3311.28   8.286    934
   3310.55   8.284   1000
   3252.44   8.139    826
   3251.95   8.137    845
   3245.36   8.121    911
   3244.75   8.119    995
   3151.12   7.885    808
   3144.17   7.868    822
   3142.94   7.865    873
   3135.99   7.847    610

in DMSO-d6 (at 50.C)