3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-1.1527 0.5952 -1.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 -0.9469 1.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 1.8291 -0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9964 -0.0483 -0.0726 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9889 -0.2971 0.1674 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1826 0.8798 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 -1.3909 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2786 1.0520 0.3983 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1671 -1.2165 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 -0.2704 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3898 -0.0986 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0933 1.0658 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -1.1531 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 0.4818 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 1.8846 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 -1.9912 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 -1.9704 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8104 1.6208 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6315 -2.2100 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1633 -0.8181 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 -0.7824 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9245 -1.0538 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 0.3374 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9941 0.5542 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1580 1.6810 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1234 0.8924 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 1.6496 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 -1.2254 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 -2.1786 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 -0.7584 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3053 1.5441 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 -0.3492 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9011 2.6866 -0.6055 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 5 1 0 0 0 0
2 32 1 0 0 0 0
3 8 1 0 0 0 0
3 33 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol
4.2 InChl
InChI=1S/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
4.3 InChlKey
RKROZYQLIWCOBD-GUBZILKMSA-N
4.4 Canonical SMILES
CC(C)C1(CCC(C(C1)O)(C)O)O
4.5 lsomeric SMILES
CC(C)[C@@]1(CC[C@]([C@H](C1)O)(C)O)O
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
