3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
0.4121 2.2452 0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5851 0.9789 0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 -0.1688 0.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2041 1.0610 -0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2470 -1.4585 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4138 -0.1838 -0.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6981 1.1056 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7365 -1.4051 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 -0.2445 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 -0.1278 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 -0.4275 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 -1.3748 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 -0.0563 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 1.0743 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 -2.3296 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 -1.6442 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -0.2791 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 1.9714 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8323 1.2847 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -2.3244 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8620 -1.3798 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 -1.0359 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0202 -0.0322 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3834 0.7271 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 -0.4244 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -1.3732 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 0.3994 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 -1.2921 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7353 -1.3181 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3334 -2.3685 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 2.2527 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 0.9353 0.1008 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 4 1 0 0 0 0
3 5 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 14 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 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
2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
4.2 InChl
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3
4.3 InChlKey
LMXFTMYMHGYJEI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)O)C(C)(C)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
7. 相关靶点
8. 相关疾病
