3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
6.5632 -0.4638 -0.6428 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8382 -2.0630 0.6396 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0287 -0.0410 1.4162 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0130 1.2254 -2.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 3.2016 -0.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7437 0.2763 2.6486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 3.0496 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 0.7222 2.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 0.2940 -0.5439 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2091 1.3512 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9410 -0.5022 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -0.6171 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 0.3216 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 -0.1822 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 -1.8841 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 2.6011 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7115 0.7665 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6072 0.0440 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8352 -1.0145 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4333 -2.7165 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 -1.2490 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 1.0777 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6894 -2.2815 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2327 -0.4744 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 -1.5082 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8560 0.8186 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6363 -0.7521 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4247 0.8255 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 1.7304 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 -0.9551 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1009 -1.3164 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8515 0.8033 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 -2.2532 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8133 -0.6756 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3211 -3.7016 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2799 -2.0756 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2660 2.0921 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5542 -2.9291 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 -2.5227 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5780 1.6305 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5107 4.0085 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4381 -0.1110 3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 41 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 25 1 0 0 0 0
21 36 1 0 0 0 0
22 26 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
4.2 InChl
InChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)
4.3 InChlKey
MLJPLHGJBUWCBA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)C(F)(F)F)C(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
