3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
3.7690 -1.2196 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 -0.6216 -0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8145 0.5784 0.2581 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3764 0.4075 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 -0.3783 0.3159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4868 -1.9482 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7737 -0.9827 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 1.9091 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9852 -2.1303 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1217 -0.7381 -1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 1.0570 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0511 1.4650 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 0.6044 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 2.0587 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5597 -1.4103 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 1.3489 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 0.6353 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5009 -0.4976 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 -1.9873 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 -2.8101 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 -1.1611 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 -1.0040 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7586 2.7490 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5636 2.0145 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 -2.2296 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 -3.0702 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6851 -1.6248 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -0.8499 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5998 0.1260 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 1.2889 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 2.4810 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 1.4333 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7173 1.5715 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0839 0.5819 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7096 -0.1766 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 3.0640 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7720 -1.2751 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 -2.4404 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8218 1.0220 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 2.4281 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1121 0.9117 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 -1.4451 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 42 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
4.2 InChl
InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1
4.3 InChlKey
HMWSKUKBAWWOJL-KCQAQPDRSA-N
4.4 Canonical SMILES
CC1=CCC2C(CCCC2(C1CO)C)(C)C
4.5 lsomeric SMILES
CC1=CC[C@@H]2[C@@]([C@H]1CO)(CCCC2(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 枸骨叶 |
Folium Ilicis Cornutae |
- |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
7. 相关靶点
8. 相关疾病
