3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
4.0271 0.1437 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 -1.5838 -1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4267 0.3269 0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 1.0818 0.8188 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 2.4767 -0.9233 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 0.2566 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4850 -0.5180 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 -0.0319 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5419 1.3057 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 -0.8878 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 1.2709 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8483 -0.9833 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 -1.6741 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9303 1.2103 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5835 0.0659 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9908 -0.5743 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 -2.2069 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3617 -0.3011 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3374 0.6227 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 -1.7078 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 2.0636 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 -1.8785 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 -1.5097 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 -2.5732 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 2.0201 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6654 0.0031 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 -2.9664 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0427 -2.6239 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5775 -1.9843 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8992 2.5295 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 3.2148 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -0.2851 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4843 -1.3234 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3696 0.3112 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1558 0.6307 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2112 1.6523 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 11 2 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 1-(2-amino-5-methylphenyl)-5-methylimidazole-4-carboxylate
4.2 InChl
InChI=1S/C14H17N3O2/c1-4-19-14(18)13-10(3)17(8-16-13)12-7-9(2)5-6-11(12)15/h5-8H,4,15H2,1-3H3
4.3 InChlKey
LGQOIBVVNHVTET-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N(C=N1)C2=C(C=CC(=C2)C)N)C
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
