3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 1 0 0 0 0 0999 V2000
2.9160 -1.8247 0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 2.2791 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4433 0.9824 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6050 -0.5900 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 -1.1307 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -0.4972 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -1.2313 -0.4689 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1164 0.0540 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4097 0.0941 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 0.1118 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6073 0.6058 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6234 1.1467 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -1.2316 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 0.4131 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7866 -0.5042 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3523 -2.1250 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6943 0.1312 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -1.4970 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 -1.9049 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 1.0675 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 -0.5544 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 0.7307 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 -0.9131 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 0.5128 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 -0.0240 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8077 -0.0325 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5009 0.6142 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4323 1.6254 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 -2.6896 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1007 2.9397 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 30 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 13 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxynonanoic acid
4.2 InChl
InChI=1S/C9H18O3/c1-2-3-4-5-6-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
4.3 InChlKey
XBUXARJOYUQNTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(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
