3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-3.0401 -0.0649 -0.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 -2.9126 1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7915 1.6717 0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9424 -0.8476 0.3273 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6796 0.1469 -0.8296 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0529 -2.1134 0.1993 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7991 0.5751 -0.8988 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7453 -0.6234 -0.8904 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4233 -1.6879 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4504 -1.1352 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 1.3107 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2367 0.1529 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 1.3871 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3847 -3.0060 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 1.3278 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 1.0590 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7029 2.5178 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9500 2.2420 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 -0.3651 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8861 -0.3738 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 1.1317 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 -1.0810 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -1.3290 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0752 -2.5588 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8093 -1.5780 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6599 -1.8593 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3770 2.1662 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -0.0480 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1357 0.4203 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 -3.8823 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 -3.4031 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 -2.4879 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3790 -3.6828 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8393 2.8963 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3092 3.3375 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 2.2425 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 2.4822 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5857 2.7310 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 33 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 13 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
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5S,5aS,9aR,9bR)-5-hydroxy-5,8-dimethyl-1-methylidene-4,5a,6,7,9a,9b-hexahydro-3aH-benzo[e][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-8-4-5-11-10(6-8)13-9(2)14(16)18-12(13)7-15(11,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11-,12+,13-,15-/m0/s1
4.3 InChlKey
MPWMGHNTZVPCPO-AIUMHDJVSA-N
4.4 Canonical SMILES
CC1=CC2C(CC1)C(CC3C2C(=C)C(=O)O3)(C)O
4.5 lsomeric SMILES
CC1=C[C@H]2[C@H](CC1)[C@@](C[C@@H]3[C@H]2C(=C)C(=O)O3)(C)O
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
