3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
2.4378 -2.4779 1.2462 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 1.9199 -1.1192 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 -3.7121 -0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 -2.4429 0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 -0.4386 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8337 -0.0782 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6314 0.3571 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9733 0.7212 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 1.9561 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 -1.3967 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5688 1.5919 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 2.3913 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 -0.1197 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 2.8112 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 -0.9794 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 1.0839 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3033 -2.5386 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 -0.6381 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 1.4252 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 0.5642 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 0.3842 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9931 -1.6461 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 -1.3385 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 1.9460 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 -1.4360 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 3.3492 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0342 2.1996 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0974 3.4494 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 3.4493 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9870 -1.2978 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 2.3614 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6608 0.8301 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 -4.4525 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid
4.2 InChl
InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
4.3 InChlKey
KHPKQFYUPIUARC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)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
