3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-2.1856 1.2581 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 0.6658 -0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 -1.3813 -0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 0.9483 -0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2906 -0.8735 0.6325 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2888 0.5847 1.0712 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0878 1.2547 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3353 -1.1906 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0163 -0.5567 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 -0.9658 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 1.6881 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 1.4800 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 -1.3042 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1549 0.3820 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 0.7434 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4568 -0.7008 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5099 -2.0323 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 -1.5241 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7323 0.6836 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 2.3409 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 0.9196 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 -0.8490 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 -2.2813 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4493 1.3901 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 1.4961 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 2.7732 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4834 2.5412 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -2.3766 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 1.1821 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1480 -3.0012 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5380 -1.9680 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,8aS,9aR)-8a-methyl-3-methylidene-3a,4,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione
4.2 InChl
InChI=1S/C14H14O3/c1-8-11-6-9-5-10(15)3-4-14(9,2)7-12(11)17-13(8)16/h3-5,11-12H,1,6-7H2,2H3/t11-,12-,14-/m1/s1
4.3 InChlKey
CZHWYUJICFFNDV-YRGRVCCFSA-N
4.4 Canonical SMILES
C[C@@]12C[C@@H]3[C@H](CC1=CC(=O)C=C2)C(=C)C(=O)O3
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
