3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 29 0 0 0 0 0 0 0999 V2000
-2.6009 0.0001 0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5462 -1.2637 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5582 1.2578 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5506 -0.0022 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5957 0.0084 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 -0.0064 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -1.2619 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7886 -1.2494 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2624 1.2513 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 1.2596 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 0.0063 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 -2.1646 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1373 2.1560 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -0.0038 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 0.0144 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 -0.0107 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1816 -1.3026 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 -2.1594 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -2.1498 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 -1.2695 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3012 2.1528 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 1.2811 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 1.2822 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 2.1646 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 -0.8723 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 0.8897 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 0.8118 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 27 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
adamantan-2-ol
4.2 InChl
InChI=1S/C10H16O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11H,1-5H2
4.3 InChlKey
FOWDOWQYRZXQDP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CC3CC1CC(C2)C3O
4.5 lsomeric SMILES
-
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
