3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
0.1016 -0.6893 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 0.2899 -1.8172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0483 0.3562 -0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8367 -0.6937 1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2557 -0.6482 0.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1190 -0.0062 -0.3158 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5593 0.1438 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2496 2.2588 -0.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9451 1.4741 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 1.6190 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4693 -2.1111 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 3.7210 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5158 -2.7612 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 -2.2103 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 -0.2296 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -0.4706 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7087 0.0854 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8962 -0.1279 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9645 -0.6289 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3272 -0.0670 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3488 -0.2513 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9320 0.1048 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 2.2331 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 1.9433 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5816 1.5640 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3175 2.1530 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 1.7116 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 -2.6624 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 4.1887 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 4.2890 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7676 3.8133 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 -3.8459 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2955 -2.5881 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5311 -2.4099 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 -1.7501 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 -3.2696 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 -1.8139 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 -1.5519 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2625 0.0012 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 1.1610 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 -0.4108 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8145 0.2028 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 18 1 0 0 0 0
3 42 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid
4.2 InChl
InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-/m1/s1
4.3 InChlKey
BLILOGGUTRWFNI-GRYCIOLGSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)CCC(=O)O)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCC(=O)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
