3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 27 0 0 0 0 0 0 0999 V2000
1.3922 -0.5233 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -0.5304 0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 -1.1645 0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2743 -1.1639 -0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7033 -1.6899 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -1.6898 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 -0.3875 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 -0.3871 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 0.8648 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 0.8654 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 1.7496 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 1.7500 1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 1.1529 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5275 1.1537 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2384 -2.5874 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 -1.6608 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2371 -2.5893 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -1.6635 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 1.2069 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 2.1056 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0010 2.6309 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 1.2070 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 2.1054 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 2.6315 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0084 2.0511 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 0.5159 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0085 2.0520 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1255 0.5168 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3
4.3 InChlKey
STVZJERGLQHEKB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(=O)OCCOC(=O)C(=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