8-[2-(2-碘乙酰氨基)乙氨基]-1-萘磺酸(36930-64-0)红外图谱(IR2)
分子式:C14H15IN2O4S
分子量: 434.25
InChI:InChI=1S/C14H15IN2O4S/c15-9-13(18)17-8-7-16-11-5-1-3-10-4-2-6-12(14(10)11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)
InChIKey: ZDIHEEHLFMMPKM-UHFFFAOYSA-N
Smiles:C1(S(O)(=O)=O)=C2C(C=CC=C2NCCNC(CI)=O)=CC=C1
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Mass
MS-NW-8976
8-(2-(2-iodoacetamido)ethylamino)-1-naphthalenesulfonic acid
C14H15IN2O4S (Mass of molecular ion: 434)
Source Temperature: 220 °C
Sample Temperature: 300 °C
Direct, 75 eV
15.0 2.5
16.0 6.3
17.0 13.1
18.0 44.8
27.0 1.9
28.0 7.6
29.0 2.0
30.0 3.7
31.0 2.4
32.0 3.2
33.0 1.6
34.0 23.6
39.0 2.7
40.0 2.1
41.0 5.7
42.0 5.9
43.0 14.4
44.0 9.3
45.0 1.9
48.0 18.7
50.0 1.3
51.0 1.5
54.0 2.3
55.0 11.2
56.0 3.0
57.0 2.8
58.5 1.3
59.0 6.9
60.0 5.5
63.0 2.7
64.0 71.2
65.0 1.9
66.0 3.8
68.0 1.0
69.0 1.9
70.0 1.7
70.5 2.1
71.0 1.3
71.5 3.4
73.0 2.6
74.0 1.1
75.0 1.6
76.0 1.5
77.0 2.3
82.0 1.6
83.0 2.9
83.5 1.4
84.0 4.5
85.0 2.0
86.0 1.6
87.0 1.3
88.0 1.5
89.0 3.7
90.0 1.4
91.0 1.1
97.0 1.8
98.0 1.1
101.0 1.5
113.0 2.4
114.0 4.7
115.0 33.1
116.0 15.1
117.0 2.6
126.0 3.3
127.0 20.0
128.0 52.9
129.0 2.0
139.0 4.1
140.0 7.0
141.0 7.5
142.0 5.5
143.0 100.0
144.0 12.5
152.0 1.4
153.0 2.0
154.0 6.2
155.0 2.4
156.0 5.9
157.0 2.1
158.0 2.8
159.0 1.1
165.0 1.0
166.0 3.8
167.0 16.4
168.0 7.8
169.0 5.7
170.0 1.6
171.0 1.0
179.0 1.8
180.0 4.6
181.0 4.4
182.0 2.0
183.0 2.9
185.0 18.9
186.0 3.2
192.0 1.0
193.0 2.8
194.0 3.9
195.0 2.0
199.0 2.1
205.0 2.9
206.0 1.8
207.0 1.7
208.0 3.8
209.0 3.1
210.0 7.0
211.0 1.7
212.0 2.1
218.0 1.4
219.0 1.1
223.0 3.6
224.0 1.3
232.0 1.2
234.0 1.0
279.0 2.6
305.0 1.0
306.0 2.9
318.0 2.0
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C14 H15 I N2 O4 S
|
ca 1 mg : 0.5 ml DMSO-d6
|
| 8-(2-(2-iodoacetamido)ethylamino)-1-naphthalenesulfonic acid
|
 |
Assign. Shift(ppm)
A 8.60
B 8.337
C 8.146
D 8.060
E 7.69
F 7.66
G 7.63
K 3.700
L 3.56
|
Hz ppm Int.
3436.52 8.599 96
3336.55 8.349 156
3335.08 8.346 174
3329.10 8.331 173
3327.76 8.327 173
3260.25 8.158 124
3259.16 8.156 133
3251.95 8.137 142
3250.85 8.135 130
3225.71 8.072 96
3224.12 8.068 98
3218.38 8.053 99
3218.02 8.053 100
3216.31 8.048 101
3081.79 7.712 85
3077.64 7.701 30
3077.15 7.700 31
3074.22 7.693 213
3071.53 7.686 36
3071.17 7.685 34
3070.56 7.684 39
3070.31 7.683 39
3069.82 7.682 42
3066.65 7.674 240
3065.55 7.671 185
3063.60 7.666 168
3060.67 7.659 34
3057.86 7.652 67
3054.57 7.644 164
3047.12 7.625 175
3046.51 7.623 177
3039.06 7.605 132
1484.13 3.714 30
1478.88 3.701 1000
1434.81 3.591 36
1434.45 3.590 37
1433.96 3.589 37
1433.35 3.587 39
1432.74 3.585 42
1432.50 3.585 42
1431.88 3.583 46
1431.52 3.582 49
1430.54 3.580 54
1430.18 3.579 57
1429.57 3.578 61
1423.10 3.561 540
1417.48 3.547 134
1416.63 3.545 138
1412.35 3.534 37
1411.87 3.533 37
1411.50 3.532 36
1411.13 3.531 36
1410.52 3.530 33
1409.79 3.528 30
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| 1H NMR |
89.56 MHz |
| C14 H15 I N2 O4 S
|
0.033 g : 0.5 ml CDCl3
|
| 8-(2-(2-iodoacetamido)ethylamino)-1-naphthalenesulfonic acid
|
|
Assign. Shift(ppm)
A *1 8.55
B 8.33
C 8.13
D 8.07
E 7.88 to 7.45
F *1 6.94
G 3.697
J 3.57
|
Hz ppm Int.
766.00 8.553 120
755.06 8.431 60
754.38 8.424 76
753.88 8.418 80
753.50 8.414 86
753.00 8.408 87
750.88 8.385 190
749.25 8.366 198
748.00 8.352 109
747.63 8.348 110
747.00 8.341 116
746.56 8.336 123
745.81 8.328 124
745.19 8.321 134
743.50 8.302 247
742.13 8.287 228
740.44 8.268 107
739.81 8.261 102
739.31 8.255 102
738.00 8.241 71
736.75 8.227 77
735.88 8.217 98
735.25 8.210 107
733.81 8.194 178
732.81 8.183 149
732.50 8.179 160
730.31 8.155 85
729.94 8.151 84
729.56 8.147 88
725.75 8.104 275
724.19 8.087 209
722.50 8.068 152
720.81 8.049 143
719.31 8.032 92
717.25 8.009 154
716.94 8.006 154
714.31 7.976 58
713.81 7.971 62
713.50 7.967 65
713.13 7.963 64
710.50 7.934 58
702.56 7.845 69
702.13 7.840 70
701.50 7.833 64
701.13 7.829 60
700.75 7.825 58
700.38 7.821 59
699.31 7.809 59
697.19 7.785 97
696.19 7.774 72
695.81 7.770 73
694.63 7.757 101
693.81 7.747 93
689.63 7.701 472
686.31 7.664 160
684.06 7.639 434
681.94 7.615 278
678.94 7.581 65
678.31 7.574 66
677.56 7.566 75
676.88 7.558 83
676.31 7.552 85
675.81 7.546 90
675.31 7.541 86
673.63 7.522 160
672.31 7.507 71
671.94 7.503 69
671.63 7.500 66
671.06 7.493 64
670.56 7.488 66
670.06 7.482 62
669.69 7.478 65
669.38 7.475 60
619.94 6.923 169
331.13 3.698 1000
319.50 3.568 745