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
-4.6303 -3.6146 0.4055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 2.9780 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 0.1328 -0.4273 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 -0.8055 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8799 1.3085 -0.5929 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8811 2.3915 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 3.8123 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8518 3.4788 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9813 4.9463 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7454 1.9279 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 4.4087 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2829 1.1437 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 0.3641 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 -1.2008 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -1.7762 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 -0.6270 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0950 0.7059 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 -1.8275 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 -1.4569 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3938 1.2414 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6103 -1.7503 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 -2.5143 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2722 -0.9003 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4725 0.4229 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 -2.3495 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 -3.1134 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4047 -3.0312 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1215 -4.2954 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3905 1.7106 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 1.8261 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 4.2597 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5069 3.2083 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7554 3.0174 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3923 4.0638 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 5.6337 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2660 5.5255 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1944 1.2582 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1320 2.3842 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8420 5.2379 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8423 3.8610 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 1.8197 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 0.6338 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8593 -2.7693 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8352 -2.4836 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5629 2.2679 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -1.2233 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 -2.5865 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1298 -1.5106 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4818 0.8252 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4193 -2.2815 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0475 -3.6262 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2674 -3.6088 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1063 -4.6988 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4865 -5.1475 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 13 2 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 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 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
22 26 2 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)-3-(2-piperidin-1-ylethyl)imidazo[1,2-a]benzimidazole
4.2 InChl
InChI=1S/C23H26N4O/c1-28-19-11-9-18(10-12-19)22-17-27-21-8-4-3-7-20(21)24-23(27)26(22)16-15-25-13-5-2-6-14-25/h3-4,7-12,17H,2,5-6,13-16H2,1H3
4.3 InChlKey
VBXFOMRPUAWCHA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CN3C4=CC=CC=C4N=C3N2CCN5CCCCC5
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
