3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-5.7572 2.8623 -0.5671 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.6357 0.2451 -0.7776 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.0449 -1.1751 -1.5670 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9504 -2.7203 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 0.6789 0.8495 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9204 -0.5641 0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 -2.3867 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 0.3114 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 0.0526 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1612 0.1529 1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 0.9059 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1036 1.0019 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 1.4625 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 -0.1236 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9076 -1.9831 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0444 -1.2493 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4882 0.8033 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 1.1505 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3994 -1.1621 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1126 1.2648 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2695 -0.0959 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8072 1.0914 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9338 0.1213 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3699 -0.7068 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 0.4805 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6889 -0.4185 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1093 1.3532 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1623 0.2716 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5553 -1.0042 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -0.8949 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 0.4439 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2639 1.9651 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 0.6208 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 0.7987 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 2.0673 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5371 1.5645 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 2.4939 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6013 -3.3386 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1124 2.0322 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0146 -2.0527 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 -0.3311 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2200 1.8027 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9692 -1.4062 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1464 0.7171 -2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 23 1 0 0 0 0
3 26 1 0 0 0 0
4 15 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
16 19 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dichloro-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
4.2 InChl
InChI=1S/C19H18Cl3N3O/c20-13-3-1-12(2-4-13)11-24-7-5-14(6-8-24)25-18-10-16(22)15(21)9-17(18)23-19(25)26/h1-4,9-10,14H,5-8,11H2,(H,23,26)
4.3 InChlKey
LAGUDYUGRSQDKS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1N2C3=CC(=C(C=C3NC2=O)Cl)Cl)CC4=CC=C(C=C4)Cl
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
