3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
2.0319 -1.2313 -0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -1.5934 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6623 0.1872 -1.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0086 -0.7588 -0.3447 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0980 -1.8634 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 0.5944 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 -1.4467 0.5023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4989 -0.1467 1.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5041 -1.1778 -0.1681 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7779 1.7039 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3705 0.8255 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 -0.0584 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2157 1.1899 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 0.3193 0.8056 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6970 -0.6613 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 -0.2042 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5948 2.5126 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 1.8093 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1294 -2.7612 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 -2.1618 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8835 -2.2610 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 -0.3514 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 -2.0462 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 2.4209 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 1.7944 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 -0.3940 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4724 0.1847 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 1.9772 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4012 0.9614 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 -0.2238 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 -0.1401 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 -0.1268 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 -1.6579 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8819 1.9548 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 2.8354 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 3.4142 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 2.3877 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 2.0127 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 2.1817 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 -1.9053 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 40 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 9 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 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
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,5S,8S,8aR,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H22O3/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,4-5,7H2,1-3H3/t8-,9-,10+,12+,13-,15+/m0/s1
4.3 InChlKey
FEYQLIJGWGWQNT-ZGILNNDFSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@@H]([C@]2(C1=C[C@@H]3[C@@H](C(=O)O[C@@H]3C2)C)C)O
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
