3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
4.0679 -2.5866 1.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 -0.5303 0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5150 -1.8054 -0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 2.3247 0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 2.3060 0.7487 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 1.1833 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 0.2063 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 1.1938 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 -1.0389 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3729 2.9660 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 -1.5155 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 2.7854 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 0.2345 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3387 -2.8149 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 -0.8535 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 0.2478 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 -0.8302 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9983 -1.4726 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9363 -0.0928 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4335 0.6941 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 -1.6264 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 3.9030 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 2.9825 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8526 3.7051 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3861 2.0138 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2195 -0.6067 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 -3.5347 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3762 -3.2633 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0360 -0.5569 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0708 -1.5508 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 0.0404 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1511 1.0577 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 -3.4477 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8850 -1.1174 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7185 -2.4525 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2324 -1.5411 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 13 1 0 0 0 0
9 11 2 3 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 3 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[5-(4-hydroxy-3-methylbut-2-enyl)-1-methylimidazol-4-yl]prop-2-enoate
4.2 InChl
InChI=1S/C13H18N2O3/c1-10(8-16)4-6-12-11(14-9-15(12)2)5-7-13(17)18-3/h4-5,7,9,16H,6,8H2,1-3H3
4.3 InChlKey
ISZRKETYAXFJGG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(N=CN1C)C=CC(=O)OC)CO
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
