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
1.5993 -2.4151 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0755 -0.8209 -1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 1.2314 0.1745 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7318 -0.2402 -0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9053 -1.2549 -0.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6213 -0.7456 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 0.3214 0.3005 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1053 2.1575 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 1.6910 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4327 1.4505 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 -0.6734 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5286 0.7228 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 1.4330 1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 -0.3129 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 -1.7807 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 0.7231 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 -1.4868 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 -0.1999 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9058 -1.6144 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 -1.1079 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 0.7625 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2161 2.6480 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2967 2.9790 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6458 2.6856 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 1.7951 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2117 2.2192 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 1.0611 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1038 -0.6395 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0424 -1.3478 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4255 1.0885 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 0.6924 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9558 0.9477 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 2.4980 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 1.0646 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9330 -2.5588 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 -1.0142 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 -2.2694 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8668 -2.8925 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 0.2375 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 1.2612 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1940 1.4440 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -2.3360 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3596 -1.8830 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 -1.1897 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 -1.2131 -1.5094 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
(1S,4aS,7R,8aS)-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-DHMWGJHJSA-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
7. 相关靶点
8. 相关疾病
