3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
2.2639 0.0032 -1.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 0.0553 -1.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 0.0040 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1977 -0.0040 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 1.2631 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 -1.2626 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 1.2637 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 -1.2648 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 0.0040 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 0.0003 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9455 1.2232 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 -1.2854 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 0.0064 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 2.1629 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0711 1.3691 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0796 -1.3795 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 -2.1578 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 2.1522 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 1.3590 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -1.3488 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 -2.1582 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6564 0.0035 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1808 -0.8779 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1791 0.8774 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0110 1.1552 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 1.3110 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 2.1544 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5468 -2.1547 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 -1.2222 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 -1.4821 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -0.0194 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 0.0628 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 31 1 0 0 0 0
2 9 1 0 0 0 0
2 32 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 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
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol
4.2 InChl
InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3
4.3 InChlKey
RBNWAMSGVWEHFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC(CC1)C(C)(C)O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 氦气 |
Bling-your-eye-tree |
Excoecaria agallocha |
| 雪松 |
Deodar Cedar |
Cedrus deodara |
7. 相关靶点
8. 相关疾病
