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
2.5995 1.6541 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 0.0389 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3711 1.6185 1.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 1.2664 -0.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 0.3010 -0.6015 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1136 -1.1927 -0.4532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7295 1.0252 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 -1.3165 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 -0.5980 -0.7285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1978 0.8168 -1.1341 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6936 0.3730 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9761 -1.9803 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7867 -0.5158 -0.7033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3917 1.0295 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 -1.9473 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 -0.2889 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 1.0891 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8247 -2.6583 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8669 -1.0549 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 0.9206 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 1.4196 1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 -1.6260 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5067 2.0998 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 0.6574 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 -2.3761 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 -0.9391 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 -1.1984 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 1.1400 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5667 0.0562 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 1.4164 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 -0.5929 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 0.5299 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5749 1.0948 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 2.0552 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 -2.4730 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0739 -2.4863 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1186 -2.6975 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6549 -3.1963 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 -2.0559 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7076 -0.7075 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 0.5829 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 1.9336 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5506 2.1283 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 13 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 7 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 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
[(3aR,4aS,7R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate
4.2 InChl
InChI=1S/C17H22O4/c1-9-5-12(20-11(3)18)7-17(4)8-15-13(6-14(9)17)10(2)16(19)21-15/h12-15H,1-2,5-8H2,3-4H3/t12-,13-,14+,15-,17-/m1/s1
4.3 InChlKey
QPWCHXDSBJOZCP-OWVAZHOYSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H]3[C@@H](C[C@]2(C1)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
