3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
0.1630 0.8431 -1.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3734 -0.9327 0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0474 0.5652 -0.0945 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4665 0.8200 0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6676 -1.8511 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 -1.1827 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0264 1.5203 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 -0.1303 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 -1.6020 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8402 -0.2263 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 1.2389 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -1.3273 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 2.2648 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 0.6301 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 -1.7011 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -2.9054 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0900 -2.2147 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 -1.0885 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 2.5578 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 1.4664 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -0.0099 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6548 0.1481 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7926 -2.1923 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 -1.9672 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0775 -0.4691 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 -0.3785 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4749 1.5555 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1592 1.8577 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -0.7075 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 -2.3676 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 -1.2488 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9609 2.5665 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3287 2.9678 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9762 2.3751 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 0.7080 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 35 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 12 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 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
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aR,8aS)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
4.2 InChl
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1
4.3 InChlKey
JLPUXFOGCDVKGO-GRYCIOLGSA-N
4.4 Canonical SMILES
CC1CCCC2(C1(CCCC2)O)C
4.5 lsomeric SMILES
C[C@@H]1CCC[C@]2([C@]1(CCCC2)O)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
