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
4.1909 0.0427 0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 -1.4992 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 3.0247 0.5069 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.5461 2.4718 -1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2662 -0.0235 0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 0.7325 1.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 2.2052 -0.4319 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.6423 -0.1543 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 -0.7106 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4476 0.9248 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 -0.2268 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 -1.3954 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3902 0.8310 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6015 -1.5574 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3605 -1.7325 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 0.7630 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 -0.4781 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -0.6328 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 -2.8845 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5430 -0.2758 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4786 0.5752 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 -2.2416 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 1.4789 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1215 -1.7664 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 -1.5328 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -2.7251 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4707 1.5947 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4846 -0.5915 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 -3.5164 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6900 -3.3933 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 -2.7799 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7021 -0.0729 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 -1.3369 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5230 0.3570 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3156 0.3959 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 1.6395 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 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-methyl-1-(5-methyl-2-nitrophenyl)imidazole-4-carboxylate
4.2 InChl
InChI=1S/C14H15N3O4/c1-4-21-14(18)13-10(3)16(8-15-13)12-7-9(2)5-6-11(12)17(19)20/h5-8H,4H2,1-3H3
4.3 InChlKey
VIACOIQJELWVFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N(C=N1)C2=C(C=CC(=C2)C)[N+](=O)[O-])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
