苊醌(82-86-0)ESR圖譜
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
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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
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| 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
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| 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
REDUCTION WITH ZN IN ALKALINE SOLUTION
SEMIQUINONE RADICAL, ELECTRORED. IN DMF