3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 0 0 0 0 0 0999 V2000
5.6711 -0.0236 -0.6508 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 -2.3971 0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 2.4302 0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2899 -1.2731 -1.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 1.3524 -1.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 -0.0002 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 -0.0307 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 -0.0262 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 0.0154 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -0.0437 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 -0.0051 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9751 -1.2588 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9218 1.3014 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7272 -0.0411 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -0.9213 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 0.8321 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 0.8421 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -0.9221 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2971 -0.8434 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 0.9169 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7206 0.8421 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 -0.9217 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 -0.0703 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 0.8740 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 -0.8749 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8901 0.8304 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8682 -0.9510 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 -3.1983 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 3.2394 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-fluoropentyl)-2-methylpropanedioic acid
4.2 InChl
InChI=1S/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)
4.3 InChlKey
BOYGOAXVKOOCKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCCCCF)(C(=O)O)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
