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
-1.7485 1.2982 -0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 -1.7942 -0.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8069 1.2944 0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -0.6890 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2920 0.5266 0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6662 0.3457 -0.8548 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4063 -1.9972 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 -1.0028 -0.9376 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3249 -0.7255 -0.5481 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4674 -2.1933 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 1.8148 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1109 0.5878 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 -0.5836 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 1.7981 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -0.7353 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 0.7174 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 2.8977 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 -1.5598 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 0.6277 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 0.5448 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -2.0007 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0656 -2.8675 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 -1.1289 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 -0.9180 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0634 -3.1059 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 -2.3754 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 0.5282 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 0.7192 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 -0.5497 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 0.3151 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5566 -1.4483 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7568 1.7817 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 2.7105 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 -1.7945 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 2.9015 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 3.8054 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 -2.6215 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0808 -1.2008 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 12 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 14 1 0 0 0 0
11 17 2 0 0 0 0
12 14 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
13 30 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
15 16 1 0 0 0 0
15 18 2 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
(3aS,5aR,6R,9aR,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15-/m0/s1
4.3 InChlKey
FKBUODICGDOIGB-ARUSPNSKSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3[C@H]([C@@H]1C(=C)CC[C@H]2O)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
