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
-1.9697 1.3579 -0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8612 2.3235 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6990 0.3697 -1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 0.6763 0.0028 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7450 -0.7986 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 1.5984 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 1.0165 0.4310 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3641 1.1708 0.8437 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8041 -1.8429 -0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5593 -0.2917 1.2108 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5485 0.0169 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -1.3958 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -1.1946 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 0.9818 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7909 -0.5837 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 -2.2733 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9185 0.4021 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 -1.5335 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 2.6310 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4386 1.6122 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 1.0331 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 1.8188 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 -2.7518 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -0.3861 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 0.2952 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 0.0678 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 -2.0962 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 -1.4355 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 -2.2542 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6708 0.6332 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7503 2.0592 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 0.5063 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 -1.4975 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 -2.5443 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 -3.1538 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 2.5122 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 -2.2330 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 -1.6382 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 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
15 18 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 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,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1
4.3 InChlKey
FRNIMDDQCZHAFA-SCFTVSGOSA-N
4.4 Canonical SMILES
CC1CCC(C2(C1=CC3C(C2)OC(=O)C3=C)C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@H]([C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)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
