5-羥基對(duì)萘醌(481-39-0)紅外圖譜(IR1)
InChI:InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
InChIKey: KQPYUDDGWXQXHS-UHFFFAOYSA-N
Smiles:C1(=O)C2=C(C(O)=CC=C2)C(=O)C=C1
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Mass
MS-NW-2067
5-hydroxy-1,4-naphthoquinone
C10H6O3 (Mass of molecular ion: 174)
Source Temperature: 170 °C
Sample Temperature: 130 °C
Direct, 75 eV
17.0 1.3
18.0 5.8
26.0 3.8
27.0 1.2
28.0 2.9
29.0 1.2
37.0 4.1
38.0 5.0
39.0 6.5
45.0 2.2
46.0 1.7
49.0 1.1
50.0 2.5
51.0 2.1
53.0 6.5
54.0 2.0
59.0 2.7
60.0 1.0
61.0 3.9
62.0 7.8
63.0 20.9
64.0 14.0
65.0 2.5
66.0 2.5
73.0 1.6
74.0 3.2
75.0 1.9
76.0 1.0
77.0 1.0
87.0 1.4
89.0 12.1
90.0 10.8
91.0 4.4
92.0 28.2
93.0 2.0
104.0 1.7
105.0 1.0
117.0 1.3
118.0 50.9
119.0 5.7
120.0 28.1
121.0 2.3
130.0 1.3
145.0 3.3
146.0 18.6
147.0 1.8
173.0 19.7
174.0 100.0
175.0 12.0
176.0 1.4
parameter in CDCl3
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C10 H6 O3
|
5 mol% in CDCl3
|
| 5-hydroxy-1,4-naphthoquinone
|
 |
Parameter ppm Hz
D(A) 7.579
D(B) 7.601
D(C) 7.243
D(D) 11.834
J(A,B) 7.56
J(A,C) 1.19
J(A,D) 0.0
J(B,C) 8.44
J(B,D) 0.37
J(C,D) 0.0
D(E) 6.917
CRECELY,K.M. ET AL. J.MAGN.RESON. 1, 633 (1969)
|
Hz ppm Int.
3550.23 11.834 430
2289.70 7.632 40
2282.14 7.607 165
2276.87 7.590 209
2274.94 7.583 307
2274.44 7.581 321
2269.35 7.564 56
2266.83 7.556 11
2183.27 7.278 11
2177.54 7.258 140
2175.06 7.250 122
2170.43 7.235 113
2167.96 7.227 117
2075.09 6.917 1000
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| 1H NMR |
89.56 MHz |
| C10 H6 O3
|
0.013 g : 0.5 ml CDCl3
|
| 5-hydroxy-1,4-naphthoquinone
|
|
Assign. Shift(ppm)
A 11.89
B 7.64
C 7.60
D 7.283
E 6.950
B AND C WERE CONFIRMED BY LAOCN PROGRAM.
PEAK AT 7.26PPM INCLUDES CHCL3.
|
Hz ppm Int.
1065.12 11.893 393
686.93 7.671 131
685.05 7.650 188
681.20 7.607 437
678.55 7.577 24
677.61 7.566 46
660.35 7.374 34
656.68 7.333 152
652.66 7.288 89
646.94 7.224 87
622.50 6.951 1000