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
-6.0744 -1.3413 -0.5833 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.1116 -1.5997 -0.7145 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 1.0378 2.0612 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 -0.9339 -0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4448 2.8283 1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 -3.5392 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 -2.0671 -0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 1.4944 -0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 2.2535 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 1.3789 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 0.9841 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3433 1.8362 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3363 -0.3716 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 0.8126 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 1.1439 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 1.5406 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4541 -1.1708 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 0.7414 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 -0.6142 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 -0.0002 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 0.3311 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 -0.2409 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 -1.9978 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 -2.5058 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 2.8102 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 3.0040 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 0.7207 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 1.5822 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 2.5956 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3352 -2.2238 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8826 1.1889 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3589 -0.4387 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4510 0.1529 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 -1.6269 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5141 -2.8353 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 -3.8900 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 12 2 0 0 0 0
6 24 1 0 0 0 0
6 36 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
4.2 InChl
InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
4.3 InChlKey
ZLIGBZRXAQNUFO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Cl)OCC(=O)O)C(=O)NCC2=C(C=C(C=C2)Br)F
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
