3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 1 0 0 0 0 0999 V2000
2.0694 -2.6822 0.3254 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 -1.7450 -1.2213 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -2.0263 0.7883 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 -0.2474 -0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 3.1100 1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.3750 0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 2.7751 -1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 1.3386 0.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1502 -0.0190 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 1.6402 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 -1.0147 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 -0.3611 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 0.9304 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5158 2.4678 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 -0.1783 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -2.2791 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 -1.3701 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 -1.7138 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3229 1.3124 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 -0.8108 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 -0.0340 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 1.3829 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 2.7138 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 0.3971 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2416 -0.3619 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 -0.8141 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 0.3105 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 0.6032 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 -2.9231 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -2.0259 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 -2.8559 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6888 -2.1651 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 -0.5451 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -1.7282 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4954 3.8329 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 13 2 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
4.2 InChl
InChI=1S/C11H17F3O4/c1-10(2,3)18-8(15)6-7(9(16)17)4-5-11(12,13)14/h7H,4-6H2,1-3H3,(H,16,17)/t7-/m1/s1
4.3 InChlKey
NZVOZDZZGYJHBP-SSDOTTSWSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CC(CCC(F)(F)F)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)C[C@@H](CCC(F)(F)F)C(=O)O
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
