3-糠酸(488-93-7)紅外圖譜(IR2)
InChI:InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N
Smiles:O1C=CC(C(O)=O)=C1
-
Mass
MS-NW-6532
3-furoic acid
C5H4O3 (Mass of molecular ion: 112)
Source Temperature: 240 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
18.0 1.4
25.0 1.0
26.0 1.2
27.0 1.9
28.0 4.8
29.0 8.7
36.0 1.5
37.0 7.5
38.0 13.3
39.0 33.9
40.0 1.7
42.0 1.5
44.0 2.0
45.0 6.0
47.5 2.1
53.0 1.6
55.0 5.9
56.0 1.6
66.0 3.9
67.0 6.0
84.0 2.2
95.0 89.0
96.0 5.5
112.0 100.0
113.0 5.9
90 MHz in CDCl3
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C5 H4 O3
|
0.042 g : 0.5 ml CDCl3
|
| 3-furoic acid
|
 |
Assign. Shift(ppm)
A 12.26
B 8.118
C 7.454
D 6.781
J(B,C)=1.5HZ. J(B,D)=0.8HZ. J(C,D)=1.9HZ.
|
Hz ppm Int.
1097.94 12.260 462
728.28 8.132 830
727.51 8.124 872
726.75 8.115 925
725.89 8.106 899
669.41 7.475 814
667.87 7.458 961
667.53 7.454 1000
665.99 7.437 807
608.65 6.797 838
607.89 6.788 887
606.77 6.776 879
606.01 6.767 866
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| 1H NMR |
399.65 MHz |
| C5 H4 O3
|
0.040 g : 0.5 ml DMSO-d6
|
| 3-furoic acid
|
|
Assign. Shift(ppm)
A 12.
B 8.314
C 7.783
D 6.761
90MHZ:HSP-03-406 IN CDCL3
|
Hz ppm Int.
3324.22 8.318 675
3323.49 8.317 792
3322.75 8.315 807
3321.78 8.312 739
3318.12 8.303 21
3115.48 7.796 27
3112.55 7.789 639
3110.84 7.784 1000
3109.13 7.780 656
3105.96 7.772 23
2703.86 6.766 666
2703.13 6.764 739
2701.90 6.761 726
2701.17 6.759 754