3-异丁基-1-甲基黄嘌呤(28822-58-4)质谱(MS)
分子式:C10H14N4O2
分子量: 222.24
InChI:InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
InChIKey: APIXJSLKIYYUKG-UHFFFAOYSA-N
Smiles:N1C2=C(N(CC(C)C)C(=O)N(C)C2=O)NC=1
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Mass
MS-NW-6709
3-isobutyl-1-methyl-2,6(1H,3H)-purinedione
C10H14N4O2 (Mass of molecular ion: 222)
Source Temperature: 210 °C
Sample Temperature: 150 °C
Direct, 75 eV
15.0 4.9
26.0 1.1
27.0 13.9
28.0 20.2
29.0 13.6
30.0 2.8
38.0 2.4
39.0 17.1
40.0 20.9
41.0 26.5
42.0 7.2
43.0 5.5
51.0 1.0
52.0 2.5
53.0 12.6
54.0 12.8
55.0 5.9
56.0 4.3
57.0 3.0
58.0 5.8
65.0 2.0
66.0 7.2
67.0 31.1
68.0 8.9
69.0 1.7
70.0 1.5
80.0 2.2
81.0 3.9
82.0 2.7
83.0 1.4
93.0 3.6
94.0 10.8
95.0 6.7
96.0 1.9
108.0 2.1
109.0 19.9
110.0 7.5
111.0 1.0
120.0 1.9
121.0 1.7
122.0 100.0
123.0 9.6
124.0 1.1
136.0 6.2
137.0 7.2
138.0 3.3
149.0 1.3
150.0 4.0
151.0 2.5
166.0 72.0
167.0 9.8
179.0 14.5
180.0 4.9
207.0 1.6
222.0 13.4
223.0 1.9
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C10 H14 N4 O2
|
0.044 g : 0.5 ml DMSO-d6
|
| 3-isobutyl-1-methyl-2,6(1H,3H)-purinedione
|
 |
Assign. Shift(ppm)
A 13.54
B 8.018
C 3.830
D 3.267
E 2.23
F 0.882
DMSO-D6 SIGNAL AT 2.5 PPM REMOVED
|
Hz ppm Int.
1212.35 13.537 24
718.12 8.019 376
347.09 3.876 180
339.75 3.794 206
292.58 3.267 1000
285.06 3.183 25
205.93 2.300 31
199.18 2.224 39
192.26 2.147 33
82.29 0.919 655
75.62 0.845 585
66.74 0.746 25
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| 1H NMR |
399.65 MHz |
| C10 H14 N4 O2
|
0.035 g : 0.5 ml DMSO-d6
|
| 3-isobutyl-1-methyl-2,6(1H,3H)-purinedione
|
|
Assign. Shift(ppm)
A 13.6
B 8.036
C 3.829
D 3.266
E 2.215
F 0.881
|
Hz ppm Int.
5425.65 13.577 39
3211.89 8.037 258
1534.47 3.840 221
1526.99 3.821 225
1305.40 3.267 1000
892.56 2.234 38
885.72 2.217 49
878.88 2.200 39
355.57 0.890 819
348.95 0.874 768