3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
2.0610 0.0907 -0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3256 2.2613 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 -1.2908 -1.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7928 3.0477 1.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 0.3292 -0.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0180 0.9859 0.2766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2522 0.1518 0.4604 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3998 -1.0919 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -1.2959 0.8385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1481 -1.9468 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 1.2363 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 0.5011 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6278 -1.5339 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 0.2655 -2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 -0.6985 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 -1.8659 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -1.0297 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9155 -2.8836 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9537 -2.9161 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7148 3.2013 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 4.4820 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4345 1.1179 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 0.6400 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 -1.3859 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3295 -2.9429 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1660 -2.1435 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 2.1304 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5025 1.6018 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6867 0.1751 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5568 1.1752 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 -0.2800 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 1.2684 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 -0.2374 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6833 -1.3217 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 -0.3535 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6785 -2.7904 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0508 -3.3404 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -3.5679 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 -3.4938 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 -3.2245 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 4.3188 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 5.2322 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1581 4.8517 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,8aR,9S,9aR)-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-9-yl] acetate
4.2 InChl
InChI=1S/C17H22O4/c1-9-6-5-7-17(4)13(9)8-12-10(2)16(19)21-14(12)15(17)20-11(3)18/h12,14-15H,2,5-8H2,1,3-4H3/t12-,14+,15+,17+/m0/s1
4.3 InChlKey
VRIQQGSSTSKOGR-DPAVQSFQSA-N
4.4 Canonical SMILES
CC1=C2C[C@@H]3[C@H]([C@H]([C@@]2(CCC1)C)OC(=O)C)OC(=O)C3=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
