3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-2.0998 -1.3751 -0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2360 -0.6088 -0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -0.1934 -2.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 0.6088 0.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9576 -0.8981 0.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5880 0.7798 0.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3219 -1.4427 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 1.3520 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 -1.1527 0.4099 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0303 0.3073 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -0.4451 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 1.3475 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 2.0668 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 -1.7938 1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4961 0.5529 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 0.8946 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 0.9352 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -1.2574 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 0.6987 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 -1.0678 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 -2.5304 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 0.9654 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 2.4006 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 -1.6863 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 2.3323 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6898 2.9439 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9093 2.1286 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 2.1214 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 -1.7337 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8956 -1.3028 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 -2.8534 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 -0.3286 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8626 1.3745 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 1.0827 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1925 1.7849 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 0.0665 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,7S,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
4.2 InChl
InChI=1S/C13H20O3/c1-8-7-12-11(9(2)13(15)16-12)4-3-10(8)5-6-14/h3,8-9,11-12,14H,4-7H2,1-2H3/t8-,9+,11+,12-/m0/s1
4.3 InChlKey
MOXJTUNOIGNZKZ-SPFNVWMYSA-N
4.4 Canonical SMILES
CC1CC2C(CC=C1CCO)C(C(=O)O2)C
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@H](CC=C1CCO)[C@H](C(=O)O2)C
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
