3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-2.5622 -1.2580 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 2.7700 -1.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4931 0.8385 -0.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4453 -0.4253 -0.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7315 0.1115 0.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6409 -0.7740 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 0.5637 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5991 1.5657 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 -1.3738 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0376 1.9723 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 2.4149 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 -0.0308 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 -1.6918 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 2.0256 2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 -2.2605 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 -1.5284 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2674 -2.9196 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 -1.3528 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 -0.4762 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 0.1132 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 -1.4971 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 0.2688 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0602 0.6196 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 -2.2843 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 -0.6841 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 3.4521 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 -0.7839 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 -2.4142 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 3.0843 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 1.4501 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 1.8918 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9801 -2.4863 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8442 -3.1857 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4777 -1.5467 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 -1.4652 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 -0.7913 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 -3.1599 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5205 -3.6663 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3978 -3.0036 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 10 2 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
11 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (1S,6R)-6-butyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
4.2 InChl
InChI=1S/C14H22O3/c1-4-6-7-11-9-12(15)8-10(3)13(11)14(16)17-5-2/h8,11,13H,4-7,9H2,1-3H3/t11-,13-/m1/s1
4.3 InChlKey
BZLBWMNDZNYHDT-DGCLKSJQSA-N
4.4 Canonical SMILES
CCCC[C@@H]1CC(=O)C=C([C@H]1C(=O)OCC)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
