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
-8.6827 1.2498 1.0792 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 0.5586 -2.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3422 -2.1028 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 -2.0595 0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2044 -0.1669 -0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 1.1418 -1.8465 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -0.5268 -0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7414 0.1735 -0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1682 -0.9540 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 -2.1459 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 -0.1028 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 -2.9300 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 -0.9546 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 -2.8337 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9249 -1.9787 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4739 0.0434 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1199 0.5126 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4225 -1.3459 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 0.8484 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0258 -0.4054 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4892 1.2431 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 0.8463 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3409 -0.0177 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9388 -0.9731 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9050 1.2675 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0645 0.7975 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5291 1.7211 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2431 2.5712 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8472 3.0513 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 3.4717 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 -1.3502 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 -1.8182 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6538 -2.8109 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1885 0.6882 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 0.4048 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9416 -3.4080 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3545 -3.7316 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 -0.2689 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 -1.3333 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4139 -3.2860 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 -3.6572 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 -1.2211 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 -2.6356 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 -2.1458 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 -0.7444 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6638 1.7110 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4895 -1.0314 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0321 1.8700 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8030 -0.3565 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7532 0.2038 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 1.4108 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2742 2.8924 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 3.7751 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 4.5124 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 17 2 0 0 0 0
3 24 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 46 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 26 2 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 27 2 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
25 28 2 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 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
6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
4.2 InChl
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
4.3 InChlKey
FGXWKSZFVQUSTL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
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
