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
-0.4273 -1.1062 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9402 -2.2802 -0.8470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3127 0.4282 -0.2715 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0190 -0.3119 -0.6527 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0524 1.4736 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 1.7207 0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0866 0.6708 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0514 2.4491 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 -0.5414 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 2.7177 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 -1.6045 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 0.2147 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 -1.8295 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 -2.0010 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 0.9653 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -0.9662 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9470 2.0719 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 0.9816 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 1.2133 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 0.1637 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 1.1831 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 3.1429 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2959 3.0548 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 -1.0581 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 2.2038 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 3.4506 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 3.2626 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -1.1559 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 -2.2037 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -2.3090 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9820 0.8809 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 -0.4850 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 0.8048 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 -1.0251 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6802 -2.5228 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 -2.6014 1.3388 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,2S,5R)-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+/m1/s1
4.3 InChlKey
XHXUANMFYXWVNG-USWWRNFRSA-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
