3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 0 0 0 0 0 0999 V2000
4.9082 -1.3762 3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 -1.0954 1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 2.5464 -0.7550 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5013 3.8619 0.9765 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 -1.7469 0.5950 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9388 -0.4894 -0.7073 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 2.0079 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 3.6515 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 2.8468 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6374 2.0338 -1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 4.4797 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 0.6347 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 0.8930 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 2.5724 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3268 1.4583 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8760 -0.5049 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 1.0430 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1774 5.9896 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 3.4230 2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6293 -2.5861 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4215 -1.7777 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 -0.3046 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9967 1.4901 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0939 6.3948 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 -2.1207 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 -0.7844 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3764 -1.2225 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 0.5720 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8830 -3.9415 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5372 -2.3381 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7045 -1.7365 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9975 -4.4828 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8112 -3.6970 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 -2.0681 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 -2.3302 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9476 -2.9894 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4583 -3.2514 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7017 -3.5809 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 -1.4743 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 2.8555 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 1.5573 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 4.2676 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 4.2776 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7174 0.2641 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1855 1.2356 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 6.2824 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 6.5426 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 4.2582 3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 2.8288 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 3.8406 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 -0.6664 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 2.5356 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3599 6.0964 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 5.9468 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 7.4821 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6575 -1.5275 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6290 -3.1809 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6223 -1.9198 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 -2.2766 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9969 0.9297 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 -4.5597 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1756 -1.7360 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2343 -5.5351 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6705 -4.1462 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2858 -2.0863 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1538 -3.2798 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0449 -3.7127 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4761 -4.3008 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 -0.9765 3.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
1 69 1 0 0 0 0
2 39 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 16 2 0 0 0 0
6 21 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 18 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 44 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 45 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 29 2 0 0 0 0
21 30 2 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 28 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
30 33 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
36 38 1 0 0 0 0
36 66 1 0 0 0 0
37 38 2 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
4.2 InChl
InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
4.3 InChlKey
RMMXLENWKUUMAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C
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
