3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-5.1702 -1.9837 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4999 -0.9588 0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 -0.4518 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 1.4229 0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7627 -0.5470 0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 1.3684 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 0.2597 2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 1.2998 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 -1.0752 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6866 0.1641 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 2.7158 1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6060 1.1967 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 2.3728 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 -2.0165 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 0.1673 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0577 2.3493 -2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 1.2455 -2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 -1.7670 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0444 -3.3227 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 -2.8239 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 -4.3796 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 -4.1303 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6087 0.0718 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 1.6941 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 0.4485 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 0.3679 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8274 2.8855 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8538 1.5513 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2212 2.7868 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7776 -0.9117 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 0.1506 2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 0.5348 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 -1.4138 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0708 -1.8223 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1787 2.7043 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7266 2.9284 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2853 3.5584 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0962 1.1684 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0515 2.0255 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 0.2748 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1950 3.2436 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5931 -0.6883 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2071 3.1877 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 1.2138 -3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 -3.5360 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7740 -2.6860 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 0.2265 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5149 -5.3965 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9250 -4.9537 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 2.1008 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 3.8431 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9404 1.5222 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8226 3.6895 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8800 -0.8938 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
3 47 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
4 50 1 0 0 0 0
5 23 2 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 2 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 26 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)anilino]-1H-benzimidazole-4-carbaldehyde
4.2 InChl
InChI=1S/C25H24N4O/c1-25(2)14-15-29(21-12-5-3-9-18(21)25)22-13-6-4-10-19(22)26-24-27-20-11-7-8-17(16-30)23(20)28-24/h3-13,16H,14-15H2,1-2H3,(H2,26,27,28)
4.3 InChlKey
HVCMDYYMSLHQNE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCN(C2=CC=CC=C21)C3=CC=CC=C3NC4=NC5=C(C=CC=C5N4)C=O)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
