3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
2.5789 -3.5489 0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 1.3375 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4656 -0.2272 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 0.5693 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6060 -0.9632 0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 3.4320 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3133 3.0429 -0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 1.2428 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -1.8157 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0562 0.2669 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 -0.4959 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -2.0045 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 2.5632 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 2.6642 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9929 1.0971 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 -3.3117 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 -2.9121 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 0.1487 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1272 2.8266 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4961 1.0671 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -4.4073 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0105 -4.2075 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 0.4293 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0138 1.7437 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2029 0.9975 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1837 1.1089 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5976 0.9699 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5783 1.0811 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2852 1.0117 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 -3.7064 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 -0.9460 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6486 1.6139 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 1.6930 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5947 -2.8011 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8632 -0.8856 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5033 3.8442 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7598 -5.4189 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 -5.0570 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2544 -0.3916 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0846 1.9301 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0602 4.0254 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4690 2.4005 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6786 0.9625 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 1.1612 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1480 0.9153 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1138 1.1131 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3710 0.9898 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -4.5950 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0941 -2.8204 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 -3.8359 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 30 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 11 2 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 2 0 0 0 0
7 14 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 13 1 0 0 0 0
8 18 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 17 1 0 0 0 0
12 16 1 0 0 0 0
13 19 2 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 24 1 0 0 0 0
19 36 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-aminobenzimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine
4.2 InChl
InChI=1S/C23H20N6O/c1-30-19-13-7-10-16-20(19)27-23(28-21(16)25-14-15-8-3-2-4-9-15)29-18-12-6-5-11-17(18)26-22(29)24/h2-13H,14H2,1H3,(H2,24,26)(H,25,27,28)
4.3 InChlKey
NHAMBLRUUJAFOY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC=CC=C5N=C4N
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
