3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 0 0 0 0 0 0999 V2000
3.0633 -2.1896 2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 -0.4007 2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1182 2.6112 -0.7729 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 3.8837 0.9916 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6775 -1.7420 0.5111 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9888 -0.4668 -0.7514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2273 2.0503 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2343 3.7029 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 2.8624 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 2.1308 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 4.5488 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 2.5603 1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 0.9361 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 0.6498 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3745 1.4462 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 -0.4905 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6349 1.1410 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 6.0547 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 3.3812 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6544 -2.5790 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4604 -1.7594 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 -0.2111 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 1.5936 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 6.4725 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5893 -2.1264 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6274 -0.6845 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3285 -1.1281 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 0.6764 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8949 -3.9409 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 -2.3147 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 -1.6356 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0104 -4.4770 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8378 -3.6801 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9263 -1.9949 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4186 -2.2000 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9342 -2.9146 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4265 -3.1195 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6843 -3.4768 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1649 -1.4323 1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2311 -1.7375 3.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1948 1.6625 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 2.9691 -2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 4.3277 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 4.3725 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7795 0.3284 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 1.2021 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 6.3221 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 6.6205 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 3.7927 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 2.7668 3.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 4.2195 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 -0.5768 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 2.6431 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 7.5581 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9801 6.0107 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 6.1995 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 -1.5610 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6299 -3.1943 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 -1.8980 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 -2.1856 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 1.0384 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2593 -4.5677 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -1.7040 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2372 -5.5341 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6976 -4.1255 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 -1.9342 -2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1448 -3.2017 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0105 -3.5574 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4689 -4.1929 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 -2.4408 3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7989 -1.7166 4.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8262 -0.7473 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
1 40 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 12 1 0 0 0 0
10 17 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 18 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 46 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 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 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 52 1 0 0 0 0
23 28 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 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 60 1 0 0 0 0
28 61 1 0 0 0 0
29 32 1 0 0 0 0
29 62 1 0 0 0 0
30 33 1 0 0 0 0
30 63 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 64 1 0 0 0 0
33 65 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 66 1 0 0 0 0
36 38 1 0 0 0 0
36 67 1 0 0 0 0
37 38 2 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
4.2 InChl
InChI=1S/C34H32N4O2/c1-5-10-31-36-32-22(2)19-25(33-35-28-13-8-9-14-29(28)37(33)3)20-30(32)38(31)21-23-15-17-24(18-16-23)26-11-6-7-12-27(26)34(39)40-4/h6-9,11-20H,5,10,21H2,1-4H3
4.3 InChlKey
HJCCZIABCSDUPE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OC)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
