3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
0.6016 -2.2456 0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 0.1810 0.3545 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2169 0.1912 -0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0086 -1.0354 -0.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4832 -1.1058 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 1.4781 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 1.3865 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 0.3172 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6923 0.0982 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 0.2256 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 0.5090 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 0.0335 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 0.3400 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 -1.0150 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6064 -1.3341 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 -1.9534 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 1.7250 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 2.3184 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 1.3020 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 2.3165 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 -0.0512 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2241 1.0144 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 -0.7387 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 -2.2648 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 1.0156 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 -0.7443 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1584 0.3328 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5105 0.6054 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 0.5726 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 24 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 14 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 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 2 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
4.2 InChl
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1
4.3 InChlKey
ZYTMANIQRDEHIO-AEJSXWLSSA-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
