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
-1.8598 1.2113 -0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4206 2.7634 -0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -1.8553 -0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1494 1.3215 -0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 0.3503 -0.2878 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3475 -0.9328 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9540 0.1581 0.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5599 -1.0288 -0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1543 1.7079 0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6489 -2.1834 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 -0.7543 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8403 -2.3188 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5947 1.7747 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4409 0.5495 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -0.8495 -0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4746 -1.2312 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 2.0671 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 0.6672 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 -1.4167 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4482 0.3978 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9906 0.0422 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4507 -0.8727 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 -3.1083 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 -2.1176 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6859 -0.7424 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 -3.1561 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 -2.5526 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 2.6789 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 1.8934 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4113 0.6334 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 0.5233 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6337 -1.2450 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5177 -1.1857 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 -2.2399 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 -0.5572 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 1.4315 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 3.0987 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 2.0325 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 3.6008 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 -1.0157 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5828 -1.1638 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4403 -2.5075 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 -2.6391 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 11 1 0 0 0 0
3 43 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 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
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 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
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H24O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h8-12,16,18H,4-7H2,1-3H3/t8-,9+,10-,11+,12-,14+,15-/m1/s1
4.3 InChlKey
JZWIOLGEFWVOLI-XUUGXOGISA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2CC[C@]3([C@@H](CC[C@@]([C@@H]3[C@H]2OC1=O)(C)O)O)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
