3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 0 0 0 0 0 0999 V2000
-0.2797 -0.4999 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 0.0970 0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -1.7887 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 1.3318 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 0.3594 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 1.1878 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 1.2267 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 -0.5655 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 0.1276 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -0.9130 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 -0.5633 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 2.0226 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 0.5649 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 1.6323 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0953 2.0466 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 0.6251 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 1.6979 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0181 -0.5186 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 -1.9572 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5961 -1.3279 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 0.4717 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 8 2 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2-prop-2-enoyloxypropanoic acid
4.2 InChl
InChI=1S/C7H10O4/c1-4-5(8)11-7(2,3)6(9)10/h4H,1H2,2-3H3,(H,9,10)
4.3 InChlKey
LJZUOSRNSGKMNE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)OC(=O)C=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