3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-5.6749 -0.5626 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3139 1.1737 -0.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5667 0.3338 -0.0078 O 0 5 0 0 0 0 0 0 0 0 0 0
5.8777 -1.7418 0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 0.9352 0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -1.2392 0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6464 -0.5132 0.0832 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.6437 -0.5766 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1585 -0.3196 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 -0.7940 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6942 0.8268 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 -0.5398 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 -1.1345 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 2.1643 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 1.7780 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -1.0031 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2972 -0.0661 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 1.2993 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5692 -0.0199 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5965 0.3769 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -0.3775 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8082 -1.4780 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 0.2382 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 0.0979 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 -1.6140 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0820 -1.3428 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 -2.0391 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 2.3556 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 2.9951 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1962 2.0575 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 2.8393 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4445 -2.0695 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8213 2.0354 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0904 0.9667 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9625 1.0456 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4834 0.3118 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2630 -0.9865 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4053 -1.0640 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 19 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 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 4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
4.2 InChl
InChI=1S/C14H17N3O4/c1-3-21-14(18)6-4-5-13-15-11-9-10(17(19)20)7-8-12(11)16(13)2/h7-9H,3-6H2,1-2H3
4.3 InChlKey
VJVBGSJZBDBEIF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCC1=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
