3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.8780 -1.8918 0.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 -2.1809 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5283 0.6119 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 -1.4615 0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 0.0777 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0176 -0.2716 -0.4258 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3331 1.9940 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 -0.0359 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5535 -0.2807 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 2.8821 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4098 -1.3283 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 0.3849 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4378 -2.2702 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 4.3398 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0531 -0.5656 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7585 -1.8701 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 -0.7131 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 -0.0422 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3668 -0.7948 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 1.3406 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 -0.1646 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5542 1.9708 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 1.2183 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8043 -0.9489 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5026 2.0375 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2209 2.3378 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 2.5575 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9045 2.7962 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2798 1.3959 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 1.0271 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2192 -3.2860 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 4.7126 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 4.4659 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 4.9585 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0876 -0.2826 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5656 -2.5864 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2895 -1.8720 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 1.9617 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 3.0467 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6298 1.7734 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1516 0.7248 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8667 -0.7959 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 24 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 9 2 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 24 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-N-(1-propylbenzimidazol-2-yl)benzene-1,3-dicarboxamide
4.2 InChl
InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
4.3 InChlKey
UOZVVPXKJGOFIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC=CC(=C3)C(=O)N
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
