3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
2.5344 1.3159 -0.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3507 0.0405 -0.5489 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1257 -2.2016 -0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 -2.2903 -0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3625 -1.4986 -0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 -0.5523 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8520 -0.3665 0.3864 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 0.1384 -0.9249 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8021 0.8733 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 -0.5107 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 -1.0035 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 1.6543 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0064 -1.1689 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 1.0185 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1175 -0.3808 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0488 -1.1856 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8568 3.1394 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 -0.9421 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6037 0.0872 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 -2.3755 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2979 1.4136 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 2.3336 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8395 0.5568 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6383 1.9051 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 0.0421 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 2.2335 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 -2.2448 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9459 1.6009 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0322 -0.8487 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0787 3.5508 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8078 3.5962 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 3.4378 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 -3.2160 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6036 -2.4724 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 -2.9985 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3706 -2.7384 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9886 -2.5047 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2890 1.7575 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 3.3826 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4663 2.6046 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8330 0.1717 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 26 1 0 0 0 0
2 8 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 11 2 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 18 2 0 0 0 0
7 19 1 0 0 0 0
7 23 2 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 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 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 40 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]-4a,5-dihydro-2H-[1,2,4]triazino[5,6-b]indol-3-amine
4.2 InChl
InChI=1S/C17H17N7/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/h3-9,16,19H,1-2H3,(H2,20,23,24)/b21-11+
4.3 InChlKey
GCXMWESEENEVIC-SRZZPIQSSA-N
4.4 Canonical SMILES
CC1=C2C(=CC=C1)C3=NNC(=NC3N2)NN=C(C)C4=CC=CC=N4
4.5 lsomeric SMILES
CC1=C2C(=CC=C1)C3=NNC(=NC3N2)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
