3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
0.0680 1.5991 -1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -0.2042 0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0007 1.1442 0.1713 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0049 -1.3117 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 -0.0818 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4666 1.0277 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 -1.4205 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 -0.1111 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6451 -0.2085 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 1.0106 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 -1.4438 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -0.4783 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 1.9124 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -2.2904 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 -1.1248 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 0.1886 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 1.9825 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 0.8314 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 -2.1838 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 -1.7669 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 0.1107 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1828 0.7370 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1817 -0.9775 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 -0.4802 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 0.9184 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9831 0.9827 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 2.0024 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 -1.8178 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 -1.3358 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5503 -2.2095 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9666 1.9296 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 31 1 0 0 0 0
2 3 1 0 0 0 0
2 4 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 13 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
4.2 InChl
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
4.3 InChlKey
NOOLISFMXDJSKH-UTLUCORTSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)O)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@H](C1)O)C(C)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
