3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-1.2889 -0.9657 0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8826 -0.3475 -1.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 -0.4599 0.4351 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2981 -0.1002 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1463 0.5358 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3902 2.3368 -0.3153 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6821 1.3484 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 1.9783 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 -1.8889 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 3.7686 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6169 -2.0326 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 -2.2649 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 -0.7667 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 -1.1416 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9955 -0.4058 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 -0.2106 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 0.4797 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1064 0.3428 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 2.2751 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8502 1.4568 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6338 1.6197 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7337 2.1184 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 2.6552 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 -2.5862 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 3.8942 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 4.4784 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 4.0377 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 -1.4267 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 -3.0734 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 -1.8343 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6588 -1.7563 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -3.3405 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7476 -2.0472 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3863 -0.5133 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 -2.1980 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 -0.9807 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 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 15 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 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 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 12 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
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate
4.2 InChl
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1
4.3 InChlKey
XHXUANMFYXWVNG-WCQGTBRESA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)C)C(C)C
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)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