3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-3.2606 0.8393 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 -1.2942 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 0.8980 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1705 -1.7479 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 1.8938 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -1.5540 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 -0.1104 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6287 0.6607 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 -2.2603 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -2.2608 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -0.6811 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9162 0.5341 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 2.0823 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5444 1.7184 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 -0.9284 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5898 0.3062 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2165 -0.0661 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9108 1.4422 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3578 0.1231 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -0.5463 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5589 1.4865 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7773 -0.5351 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 -2.6916 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9111 -2.2937 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5237 -3.3000 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 -1.7687 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 -3.3015 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 -2.2903 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 -1.7714 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0244 3.0526 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 2.7572 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8118 -1.9505 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6287 2.2575 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4231 -0.0889 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3628 -0.0386 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 -0.7339 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 -1.5331 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3974 2.1269 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3943 2.1182 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6031 1.1573 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2942 -1.5147 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8417 -0.7349 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3873 -0.0115 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 12 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4,4-dimethyl-5H-imidazo[1,5-a]quinoxaline-3-carboxylate
4.2 InChl
InChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)13-14-17(4,5)19-11-8-6-7-9-12(11)20(14)10-18-13/h6-10,19H,1-5H3
4.3 InChlKey
NXBSEJKZKXIYMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=C(N=CN2C3=CC=CC=C3N1)C(=O)OC(C)(C)C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
