3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
3.8547 -0.9113 2.0321 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 -1.1647 1.8074 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0652 -2.2463 0.5081 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4293 -0.3780 -0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1731 -2.3841 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.4466 0.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 0.5744 2.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8779 -0.9311 -1.0639 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9082 0.1601 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 0.1062 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 -1.5907 -2.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 1.2328 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 1.1251 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 -1.0323 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8527 2.2519 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 2.1980 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 -0.5296 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 -1.2073 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 0.6086 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7662 -1.0410 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 1.2357 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -0.4140 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 0.7244 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6605 1.1668 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 -1.7250 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 -1.9688 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 -2.4314 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6791 -0.9028 -3.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 1.3009 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5336 1.1048 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 3.0887 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 2.9919 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 -1.9267 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 2.1214 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8677 -0.8119 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1085 1.2120 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6209 2.8133 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 24 1 0 0 0 0
6 37 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 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
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
4.2 InChl
InChI=1S/C17H13F3O4/c1-10(11-6-4-5-9-14(11)17(18,19)20)24-16(23)13-8-3-2-7-12(13)15(21)22/h2-10H,1H3,(H,21,22)/t10-/m0/s1
4.3 InChlKey
GOSSQWXBWXTINY-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1C(F)(F)F)OC(=O)C2=CC=CC=C2C(=O)O
4.5 lsomeric SMILES
C[C@@H](C1=CC=CC=C1C(F)(F)F)OC(=O)C2=CC=CC=C2C(=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
