3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
2.1272 -2.3203 1.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 0.4001 -1.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 -1.0239 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9009 1.8018 1.1546 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2304 0.8264 -0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 -0.4597 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 1.0020 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 -1.5697 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 -0.0747 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2452 1.4384 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 -1.4752 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 -0.9109 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6209 0.8464 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 0.2344 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3456 -1.5295 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 0.7255 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4588 1.0703 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0453 0.1331 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 -1.0187 -0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8217 0.5251 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1098 1.8196 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1752 -0.5871 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7259 1.1340 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4661 -1.1035 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0168 0.6175 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3870 -0.5013 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 -0.9544 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0970 0.1302 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 1.6546 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 1.6204 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 -2.1701 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 -2.2431 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -0.6546 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 0.4016 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 2.0510 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 2.1157 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9166 0.2427 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2845 0.7221 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0097 -2.4206 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 1.7085 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 -1.5053 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5842 2.4641 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8525 2.5784 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4856 -1.1013 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4531 2.0069 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7535 -1.9778 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7340 1.0862 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3918 -0.9042 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 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 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
4 42 1 0 0 0 0
5 18 1 0 0 0 0
5 21 2 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 19 2 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3H-benzimidazol-5-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C21H22N4O/c26-21(18-8-9-19-20(15-18)23-16-22-19)25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15-16H,10-14H2,(H,22,23)/b7-4+
4.3 InChlKey
OHZGXXXQMBAXGH-QPJJXVBHSA-N
4.4 Canonical SMILES
C1CN(CCN1CC=CC2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)N=CN4
4.5 lsomeric SMILES
C1CN(CCN1C/C=C/C2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)N=CN4
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
