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
3.7017 -1.0622 1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7235 -0.3366 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 1.8957 0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 -0.7670 0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6351 -0.9700 -0.1301 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6868 -1.0957 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 0.6716 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 -0.2784 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1864 -0.9464 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 -2.4659 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5931 1.0306 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 0.2899 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 -0.4412 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 0.1419 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9810 0.6568 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 0.7337 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0976 1.7650 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4588 1.1783 -1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 -1.4436 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8912 -0.5446 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5056 -2.1154 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -0.4228 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 1.4002 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 0.8011 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 0.8044 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 -0.6692 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 -1.8235 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 -0.9436 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 -2.9468 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0119 -2.6443 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3900 -2.9859 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 1.9323 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 -0.6397 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 0.9678 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6355 -0.1703 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4362 2.6059 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1233 2.1466 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 1.4026 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8445 2.0175 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4097 0.3892 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 1.5203 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6696 -0.0802 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid
4.2 InChl
InChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
4.3 InChlKey
XPXCWUPURKUWHC-NEPJUHHUSA-N
4.4 Canonical SMILES
C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)O
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
