3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
6.5186 -0.7425 0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0473 0.4541 -1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0189 -0.8014 0.8808 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.1050 -2.2833 -0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 1.4544 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -0.4229 -1.1412 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0446 -1.2254 0.2145 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8154 0.7939 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 0.1317 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 0.5789 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2486 0.3280 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 0.9785 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5522 -0.1938 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 -0.3249 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 2.6616 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 1.4581 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 -0.9450 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 -0.4826 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7507 0.6979 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6922 -0.1486 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9191 -0.6313 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6926 -1.3355 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 1.8621 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 0.3570 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -0.9415 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6822 0.5449 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3698 -0.0894 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 1.4007 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 0.1151 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 -1.3998 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 3.0548 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 2.4331 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 3.3978 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 2.3740 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 -1.8582 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 1.0663 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2020 0.4268 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1402 -1.0958 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7696 -1.2698 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4679 -0.8936 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4070 -2.3911 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 20 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
19 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5-(1-methyl-5-nitrobenzimidazol-2-yl)pentanoate
4.2 InChl
InChI=1S/C15H19N3O4/c1-3-22-15(19)7-5-4-6-14-16-12-10-11(18(20)21)8-9-13(12)17(14)2/h8-10H,3-7H2,1-2H3
4.3 InChlKey
LFTBMBKHQIRDOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCCC1=NC2=C(N1C)C=CC(=C2)[N+](=O)[O-]
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
