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
-2.8764 -1.2277 -0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 0.2945 0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 1.7950 0.1755 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -0.1519 0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 -2.6164 -0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 1.8612 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 1.1398 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 2.2077 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 0.8638 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 -0.3431 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5910 0.9912 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 3.2147 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 0.9706 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -1.5240 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5475 -1.4409 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 -0.2147 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4495 0.0101 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -2.2642 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8432 -3.5655 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 2.7761 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 1.2296 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6328 2.9024 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 2.7360 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 0.4849 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 1.3133 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 3.4379 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 3.7664 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2273 3.5014 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8185 1.9179 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7729 -2.4759 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1496 -0.1661 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2907 -2.5669 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9247 -3.5077 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 -2.0079 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5953 -2.3669 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7058 -3.8266 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 -3.4718 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 -4.3814 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
16 31 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-(5-amino-1-methylbenzimidazol-2-yl)butanoate
4.2 InChl
InChI=1S/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3
4.3 InChlKey
JUMGOLYNZBZPKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)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
