3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
-3.1473 1.7132 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 -1.5590 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 0.2468 0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 -0.3219 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 0.2557 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 0.3335 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 -0.4003 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 0.2089 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -0.3461 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 -0.4188 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1567 0.3707 -0.4461 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0134 0.2072 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4210 -0.2899 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 -1.3928 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6222 -0.2499 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 0.1424 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 1.3329 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 1.3891 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 0.3126 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 -0.2742 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 -1.4780 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 1.2907 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 0.0638 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 -1.3943 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9311 -0.3485 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 -0.2900 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7445 -1.4967 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1766 0.3867 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8788 -0.2573 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0403 1.2804 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1136 0.0698 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 2.1761 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3844 -1.9790 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 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 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 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
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxydecanoic acid
4.2 InChl
InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
4.3 InChlKey
GHPVDCPCKSNJDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC(C(=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
