3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
-0.3718 -0.7968 0.3535 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3217 0.7160 1.1225 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 -2.3322 -0.5487 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0173 -0.5992 -0.9808 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 1.4831 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 1.1839 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6863 2.9299 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 2.3596 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2226 3.8851 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 3.5911 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 0.5057 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -0.0494 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6482 -1.0848 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3171 -2.0130 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 -2.9217 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 -2.4276 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 1.0738 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 -4.2583 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9467 -0.3527 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9508 -3.7627 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 -4.6643 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 1.2493 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 1.2632 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 1.6075 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2819 1.6212 -1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5516 1.7933 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 3.1336 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3775 3.1409 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 2.1394 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 2.5944 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 4.9176 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 3.8248 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 4.4617 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 3.4554 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5611 0.4104 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 -1.7498 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 -4.9696 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9262 -4.0982 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 -5.6949 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8455 1.1080 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 1.1382 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 1.7414 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 1.7660 -2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3866 2.0720 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
2 35 1 0 0 0 0
3 13 2 0 0 0 0
3 15 1 0 0 0 0
4 19 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-anilino-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
4.2 InChl
InChI=1S/C22H18N4/c23-14-18-16-10-4-5-11-17(16)21(24-15-8-2-1-3-9-15)26-20-13-7-6-12-19(20)25-22(18)26/h1-3,6-9,12-13,24H,4-5,10-11H2
4.3 InChlKey
MAWNMDSAHSUPFA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC2=C(N3C4=CC=CC=C4N=C3C(=C2C1)C#N)NC5=CC=CC=C5
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
