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
-1.0086 -0.2665 1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 -1.9234 -0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 0.0597 0.2349 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0662 -0.1321 0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1993 1.3759 0.0029 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2401 -0.7299 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 1.5490 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 2.1448 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7462 -0.5236 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 1.6498 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 -0.9363 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 0.2234 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 -2.0144 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 -0.4764 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 -0.0292 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 1.8038 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2035 -0.7811 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3133 -1.7600 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3916 1.6987 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1775 2.1234 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 2.1419 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 3.1975 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 -0.4135 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5575 2.7277 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 1.2485 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 1.2110 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0212 0.2765 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8977 -0.2829 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0354 1.2401 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 -2.2157 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 -2.3969 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -2.6049 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 0.2793 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -0.4457 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8547 0.4994 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3560 -1.1930 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 33 1 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 10 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 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 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
1-[(1R,2R,5S)-1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl]ethanone
4.2 InChl
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)12(14,7-11)10(4)13/h8-9,11,14H,5-7H2,1-4H3/t9-,11+,12-/m1/s1
4.3 InChlKey
LOPUYORVLDMMJK-ADEWGFFLSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H](C[C@@]1(C(=O)C)O)C(C)C
4.5 lsomeric SMILES
-
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
