3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-2.7061 3.8388 0.6374 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 1.8482 -0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3898 -2.6565 2.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6005 -2.6531 1.6528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 3.0470 0.1632 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 0.8660 -0.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3757 1.5060 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 2.7471 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0256 1.3800 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 0.8214 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 0.7395 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 2.8766 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 3.5303 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 1.8917 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 -0.4928 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1935 0.2683 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 0.7172 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4230 -0.3888 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5761 0.0601 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 -1.1729 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 0.6222 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2837 -1.8139 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0513 -1.4324 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 -0.2145 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2732 0.2409 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8946 -0.9772 -2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4415 -2.5432 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5699 -0.4585 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9468 -3.1129 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6718 -3.1990 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8001 -1.1142 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8511 -2.4845 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4473 -2.2869 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 -0.3271 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 4.5938 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 3.9595 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 0.3411 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9413 1.1430 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -0.8139 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 -0.0117 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2487 0.0932 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9735 0.8887 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0692 -1.2585 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5317 -3.1153 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5482 0.6101 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9036 -3.3333 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4503 -3.9430 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0024 -3.0851 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7116 -4.2659 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7185 -0.5580 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8090 -2.9950 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -3.2314 2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 33 1 0 0 0 0
3 52 1 0 0 0 0
4 33 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 36 1 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
13 35 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
22 29 1 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 30 1 0 0 0 0
27 44 1 0 0 0 0
28 31 2 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
4.2 InChl
InChI=1S/C27H19ClN2O3/c1-16-7-12-20(13-21(16)26(31)32)33-27-29-24-14-22(23(28)15-25(24)30-27)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,29,30)(H,31,32)
4.3 InChlKey
FIKQZQDYGXAUHC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)OC2=NC3=C(N2)C=C(C(=C3)C4=CC=C(C=C4)C5=CC=CC=C5)Cl)C(=O)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
