3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
2.3538 -1.1779 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 0.1040 0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 2.3152 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 2.4921 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 1.6809 0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3147 0.6767 0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7191 0.1825 -0.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 -0.8933 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8401 0.4999 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 1.0378 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8043 -1.7571 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 -0.0161 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1346 1.0544 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0781 -1.1831 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2429 0.2004 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6663 -3.2430 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 1.4069 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5792 0.9806 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5465 -0.1217 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 2.4008 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2140 -1.3541 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1669 -2.3628 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3956 -2.1002 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6204 -0.8230 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9518 -2.1046 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 2.1310 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9608 -1.8185 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2436 0.6231 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1318 -3.6519 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 -3.5696 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 -3.6776 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7001 2.6558 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8540 2.9441 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 2.4310 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6593 2.9045 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2592 -1.5568 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9535 -3.3510 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1535 -2.8710 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5625 -0.5669 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 17 2 0 0 0 0
3 4 2 0 0 0 0
3 10 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 18 2 0 0 0 0
7 19 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
4.2 InChl
InChI=1S/C17H15N7/c1-10-6-5-7-12-14(10)19-16-15(12)22-24-17(20-16)23-21-11(2)13-8-3-4-9-18-13/h3-9H,1-2H3,(H2,19,20,23,24)/b21-11+
4.3 InChlKey
UQOSBPRTQFFUOA-SRZZPIQSSA-N
4.4 Canonical SMILES
CC1=C2C(=CC=C1)C3=C(N2)N=C(N=N3)NN=C(C)C4=CC=CC=N4
4.5 lsomeric SMILES
CC1=C2C(=CC=C1)C3=C(N2)N=C(N=N3)N/N=C(\C)/C4=CC=CC=N4
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
