3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
2.7439 -1.5239 -0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 -1.1294 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 -0.5765 0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 -0.8656 -0.2335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8267 0.6521 0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3131 -1.6233 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 1.2742 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 -1.0144 -0.6443 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1402 -1.4358 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5934 0.4421 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 -1.0906 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 1.4192 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 -0.6267 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 0.7783 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 0.8176 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 2.9000 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 -0.4795 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 2.0823 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 0.7073 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 -2.6849 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 -1.6144 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 2.2994 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 1.3337 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -1.2314 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 -1.4420 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3614 -2.4690 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4695 -2.1614 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 -0.6948 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3196 -0.6201 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2597 1.3647 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4721 3.3956 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 3.3608 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6617 3.1070 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 2.0544 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 2.9021 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2358 2.3180 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 8 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 10 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 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
(4aR,8aS,9aS)-3,5,8a-trimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,7-dione
4.2 InChl
InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h4,12-13H,5-7H2,1-3H3/t12-,13-,15+/m0/s1
4.3 InChlKey
HVQUXKMKKKGSSD-KCQAQPDRSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC2(C1CC3=C(C(=O)OC3C2)C)C
4.5 lsomeric SMILES
CC1=CC(=O)C[C@]2([C@H]1CC3=C(C(=O)O[C@H]3C2)C)C
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
