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
5.1460 -0.5664 2.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 0.6711 0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 2.0751 -1.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3714 3.7183 0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1461 -1.4784 0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6578 0.0639 -0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 1.8251 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 3.2155 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4483 2.8645 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4707 1.2733 -2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6934 3.7773 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3864 0.8708 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 0.8099 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5856 2.9100 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 1.9014 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 -0.1521 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 0.3841 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2301 4.8674 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 3.9912 2.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3191 -2.1640 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2472 -1.1794 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -0.5356 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 0.4817 -2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 5.4145 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 -2.0666 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 -1.2605 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 -1.3578 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 -0.3405 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6381 -3.5195 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5774 -1.5511 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 -2.1133 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9665 -3.8715 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9205 -2.9064 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5587 -1.7170 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 -3.3521 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5834 -2.5594 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9365 -4.1945 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7724 -3.7983 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3960 -0.4305 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 1.9623 -2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 0.6584 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 2.9938 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 4.1988 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1300 0.0209 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4329 1.9263 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 5.6950 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 4.4613 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7264 4.5366 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 3.5630 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9806 4.7127 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -0.6367 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0556 1.1932 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 4.6213 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5043 5.8597 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 6.1866 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 -3.0109 1.2433 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3341 -1.3959 1.3925 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3065 -2.2440 -0.1964 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1804 -2.0706 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8725 -0.2514 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9019 -4.2737 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3259 -0.8087 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2612 -4.9166 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9452 -3.2108 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 -3.6783 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2462 -2.2639 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0837 -5.1589 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5708 -4.4539 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 0.3027 3.2471 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
M ISO 3 56 2 57 2 58 2
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-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)/i3D3
4.3 InChlKey
RMMXLENWKUUMAY-HPRDVNIFSA-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
[2H]C([2H])([2H])N1C2=CC=CC=C2N=C1C3=CC4=C(C(=C3)C)N=C(N4CC5=CC=C(C=C5)C6=CC=CC=C6C(=O)O)CCC
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
