5-甲氧基吲哚-2-羧酸(4382-54-1)質(zhì)譜(MS)
InChI:InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey: YEBJVSLNUMZXRJ-UHFFFAOYSA-N
Smiles:N1C2=C(C=C(OC)C=C2)C=C1C(O)=O
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Mass
MS-IW-9334
5-methoxy-2-indolecarboxylic acid
C10H9NO3 (Mass of molecular ion: 191)
Source Temperature: 170 °C
Sample Temperature: 150 °C
Direct, 75 eV
18.0 1.2
28.0 3.5
38.0 1.8
39.0 2.6
44.0 2.1
50.0 5.8
51.0 6.8
52.0 3.4
53.0 1.8
58.0 1.0
62.0 3.2
63.0 3.5
64.0 1.4
65.0 2.5
74.0 1.6
75.0 6.2
76.0 8.6
77.0 2.8
86.0 1.5
86.5 8.6
87.0 3.4
88.0 2.2
89.0 2.0
90.0 2.8
91.0 1.5
95.5 1.7
101.0 1.3
102.0 16.7
103.0 3.6
104.0 2.2
114.0 4.6
115.0 3.1
116.0 3.8
117.0 1.5
119.0 7.4
130.0 26.1
131.0 3.7
132.0 2.4
142.0 2.2
144.0 1.5
145.0 5.7
146.0 3.8
147.0 3.3
157.0 1.0
158.0 50.1
159.0 5.5
160.0 1.5
173.0 100.0
174.0 12.5
175.0 1.4
176.0 1.8
190.0 1.7
191.0 59.1
192.0 6.8
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C10 H9 N O3
|
0.041 g : 0.5 ml DMSO-d6
|
| 5-methoxy-2-indolecarboxylic acid
|
 |
Assign. Shift(ppm)
A 12.9
B 11.6
C 7.370
D 7.114
E 7.045
F 6.928
G 3.769
|
Hz ppm Int.
4656.09 11.651 73
2949.35 7.380 112
2940.37 7.358 126
2939.64 7.356 97
2844.39 7.118 128
2842.01 7.112 132
2817.10 7.049 128
2816.18 7.047 140
2814.90 7.044 141
2813.99 7.042 124
2774.42 6.943 126
2771.86 6.936 108
2765.45 6.920 114
2763.07 6.914 107
1506.36 3.770 1000
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| 1H NMR |
89.56 MHz |
| C10 H9 N O3
|
0.039 g : 0.5 ml DMSO-d6
|
| 5-methoxy-2-indolecarboxylic acid
|
|
Assign. Shift(ppm)
A *1 13.
B *1 11.6
C 7.353
D 7.106
E 7.030
F 6.923
G 3.764
J(B,E)=2.1HZ
J(C,E)=0.7HZ
J(C,F)=8.9HZ
J(D,F)=2.5HZ
|
Hz ppm Int.
1038.81 11.600 64
663.85 7.413 86
655.14 7.316 133
637.79 7.122 106
635.49 7.096 140
631.13 7.048 121
630.36 7.039 132
628.99 7.024 137
628.14 7.014 123
624.72 6.976 142
622.24 6.948 104
615.83 6.877 87
613.35 6.849 74
337.18 3.765 1000
332.06 3.708 27