3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-1.6788 2.4488 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 0.1255 -1.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 -1.2177 -0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7837 0.2631 0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9392 1.2528 0.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6117 0.7638 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7246 -0.1267 0.5081 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0966 -2.0806 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 -1.6847 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 -1.6095 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2752 0.6841 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5471 -0.7487 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 -1.4635 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0949 0.3330 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 1.7054 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 -0.4719 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2848 1.8267 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 0.2498 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6843 0.8159 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7355 1.7834 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 -0.0180 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0214 -3.1338 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0073 -2.0507 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3455 -1.7484 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 -2.6975 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 -2.2336 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 -1.8144 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 1.3326 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 0.7200 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7401 -0.7796 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4648 -1.1046 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 -2.5391 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 -1.0798 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 -1.0210 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 2.1102 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 0.9171 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 2.5255 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9925 2.9652 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1932 -0.0644 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1344 -0.4539 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -1.5116 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 2.4460 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3182 2.1230 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 2.0929 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 0.4141 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 38 1 0 0 0 0
2 14 1 0 0 0 0
2 45 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 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
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 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
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
4.2 InChl
InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1
4.3 InChlKey
LKKDASYGWYYFIK-QHSBEEBCSA-N
4.4 Canonical SMILES
CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O
4.5 lsomeric SMILES
C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)O
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 |
| 艾叶 |
leaf of Argy Wormwood |
Folium Artemisiae Argyi |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
| 生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
7. 相关靶点
8. 相关疾病
