3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
1.1417 1.8695 1.1127 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 -2.1350 -1.1109 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9931 -1.3032 -1.1279 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 2.6896 1.0888 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1658 -4.0681 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 -2.8078 -0.7821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3901 -0.5713 0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9738 -0.3941 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8354 0.1297 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2395 1.5428 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 0.3123 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 2.2984 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9340 -1.7098 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 1.3602 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 2.0667 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7312 -0.1452 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3690 1.9363 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 1.0855 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 -0.9514 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 -2.8858 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0477 -0.5287 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4086 1.5083 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3928 0.7011 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0658 -0.0963 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1026 2.1084 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 3.3772 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 -1.7077 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 -1.8781 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 1.7813 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 3.0207 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2878 -1.5802 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8361 2.1573 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3014 2.5097 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6242 0.8712 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4275 1.0303 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 -4.8304 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 20 2 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 24 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 20 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 19 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
18 22 1 0 0 0 0
19 21 2 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid
4.2 InChl
InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
4.3 InChlKey
ZEXGDYFACFXQPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=C(C=C1)NC2=C(C(=CC(=C2F)F)F)F)CC(=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
