3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
7.5747 3.1102 -0.3874 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1311 -1.6080 0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9847 1.2060 -0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 0.4069 0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 -1.7698 -0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5310 2.9216 0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 0.2601 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 -0.8328 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 -1.1072 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0233 -1.0326 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 1.1781 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8252 -1.6061 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6715 0.6641 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8939 -0.7029 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 -2.0833 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 -0.1750 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 -1.4192 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 -2.2767 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 -0.3682 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8070 1.5724 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9424 -0.4946 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 0.4249 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 -0.3312 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4762 1.5457 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8349 0.7896 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5646 1.7280 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 1.2847 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1315 2.2207 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0080 -2.6666 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 -2.7615 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3983 0.6422 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9032 -1.0962 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4332 -3.0963 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 0.2992 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8316 0.2936 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2283 -1.0610 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2569 2.2661 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6795 0.9186 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 3.3387 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3011 3.5825 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 27 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 26 2 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxamide
4.2 InChl
InChI=1S/C20H14ClN3O2/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)
4.3 InChlKey
UXGJAOIJSROTTN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=O)N)OC4=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
