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
1.3164 -2.3066 0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 0.8963 0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 -0.7673 -1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 -0.4073 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 -1.4023 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2467 -0.4019 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -1.3880 -0.0886 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1799 0.6096 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 -0.0133 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5713 0.5828 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5145 1.5587 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 -0.0374 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 1.0036 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 2.0727 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 -0.6388 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 0.6089 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 -1.1940 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3046 -2.4167 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 -0.1807 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6758 -1.4074 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 -1.7363 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 0.3822 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7543 1.6166 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 0.7352 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 0.3110 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9916 -0.4275 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 0.8361 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1389 2.5843 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6334 1.3113 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5025 1.5241 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -3.1853 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8277 1.2738 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2312 0.0421 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4387 2.1814 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8803 3.0369 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2770 1.8255 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 31 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 12 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
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 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 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 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
ethyl (3S)-3-hydroxynonanoate
4.2 InChl
InChI=1S/C11H22O3/c1-3-5-6-7-8-10(12)9-11(13)14-4-2/h10,12H,3-9H2,1-2H3/t10-/m0/s1
4.3 InChlKey
KSVXXMHBVOBCHL-JTQLQIEISA-N
4.4 Canonical SMILES
CCCCCC[C@@H](CC(=O)OCC)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
