3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-6.7548 -1.0385 0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -3.5239 -0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1857 0.9250 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 0.6152 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6716 -1.4552 -0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 -1.1793 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 1.6975 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 1.9427 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 0.7538 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 3.1032 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5825 -0.7218 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -0.5524 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 1.8754 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 2.9818 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0966 -0.7715 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9490 0.3396 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 1.6388 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 2.3472 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 3.5044 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 -2.5149 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3885 0.1363 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1572 2.2352 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 3.3924 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 -2.6915 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 2.7579 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -3.8334 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4639 -1.7142 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -3.9981 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8488 -1.8787 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 -3.0207 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1515 -1.3524 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8533 1.4741 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 2.6131 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 1.0280 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 2.1422 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 4.0434 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1069 3.2054 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6723 2.8865 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 -1.7888 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4146 -0.4482 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1092 2.4953 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 1.9328 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 4.0028 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0669 1.7395 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8357 3.7993 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9151 2.6701 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 -4.6043 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -0.8282 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0631 -4.8868 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4791 -1.1222 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5025 -3.1496 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2827 -2.3114 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5223 -1.4425 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7078 -0.5849 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 31 1 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 38 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylate
4.2 InChl
InChI=1S/C25H23N3O3/c1-31-24(30)20-14-15-22-21(17-20)26-25(27-23(29)19-12-6-3-7-13-19)28(22)16-8-11-18-9-4-2-5-10-18/h2-7,9-10,12-15,17H,8,11,16H2,1H3,(H,26,27,29)
4.3 InChlKey
UCGWYCMPZXDHNR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4
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
