3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
0.2985 -2.3634 -0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 -0.1336 -0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6362 -0.1428 -0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 -0.0595 1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 1.1603 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 -0.0825 0.7073 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8737 1.1405 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 1.2089 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 2.4556 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 -1.3716 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 -1.4324 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 -0.1452 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -0.0896 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 -0.1447 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 -0.0494 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3851 1.9792 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0442 1.2375 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 1.5941 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 0.2376 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8770 1.9026 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2867 2.5703 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 3.3394 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 2.4661 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 -1.6821 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 -2.2208 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9353 -1.0314 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 0.7683 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5125 -0.1806 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 12 2 0 0 0 0
4 13 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
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
14 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
methyl 2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C10H14O4/c1-10(2)5-6(11)4-7(12)8(10)9(13)14-3/h8H,4-5H2,1-3H3
4.3 InChlKey
SVEBLMFGANLNNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(=O)CC(=O)C1C(=O)OC)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
