3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-2.6535 -1.5824 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 -1.1775 -0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7552 -0.6735 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 -0.8210 0.3180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8731 0.6388 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3933 1.3203 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 -1.4848 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2573 -1.5986 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 1.4259 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 0.4451 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 -0.8613 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4352 -0.9660 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4683 -0.6593 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 0.8131 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8728 0.7511 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0957 2.9231 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5525 -0.5430 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 2.0502 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 0.5615 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 2.2874 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 1.5158 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9564 -1.6208 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -2.4746 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 -2.6823 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 -0.2944 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -1.8926 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 -0.4545 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 1.3662 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 3.3354 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 3.3869 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6060 3.2227 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0592 2.2343 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8982 2.8823 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3521 2.0569 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 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 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,8aS)-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
4.2 InChl
InChI=1S/C15H16O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h4,7,12H,5-6H2,1-3H3/t12-,15+/m0/s1
4.3 InChlKey
HCWOSGGWMYYACF-SWLSCSKDSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC2(C1CC3=C(C(=O)OC3=C2)C)C
4.5 lsomeric SMILES
CC1=CC(=O)C[C@]2([C@H]1CC3=C(C(=O)OC3=C2)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
