3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 1 0 0 0 0 0999 V2000
2.6987 -1.2286 0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1874 0.8881 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 -1.1345 -0.4391 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 0.5303 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -0.2552 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 -0.2912 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 0.5696 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 0.5038 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 -0.1279 -0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1210 -0.3149 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4422 0.4474 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8149 0.7844 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6707 -0.4248 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1252 0.0536 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 0.8963 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 1.4146 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 -1.1401 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 -0.6199 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 -0.6694 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -1.1675 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 1.4810 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 0.8919 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8527 1.3768 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8652 0.8875 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 -0.5394 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 -1.1597 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0682 -0.7504 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4975 0.9081 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4587 1.2650 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 1.1766 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7657 1.6194 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7058 -1.2300 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5823 0.1721 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6668 -0.8754 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 -0.8692 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0401 0.4213 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 35 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 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 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 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
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxyundecanoic acid
4.2 InChl
InChI=1S/C11H22O3/c1-2-3-4-5-6-7-8-10(12)9-11(13)14/h10,12H,2-9H2,1H3,(H,13,14)
4.3 InChlKey
FARPMBPKLYEDIL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC(CC(=O)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
