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
3.8679 2.5701 0.4269 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.2233 -0.5724 0.8334 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 0.1808 -0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2542 1.1501 -0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3130 0.3489 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5845 -0.3568 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -0.8302 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6971 0.0851 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9988 -0.5248 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 1.0426 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2153 -1.1775 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1396 0.4106 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4806 0.7378 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 -1.4825 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 -0.7073 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 -0.0071 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 0.0257 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9994 0.0865 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6388 1.0564 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 -1.1898 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9557 0.8718 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 -1.3744 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5988 -0.3437 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 2.0291 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8811 -1.9331 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5329 -0.1453 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2547 1.4780 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8714 1.5301 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 -2.4706 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3760 -1.7709 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9589 -1.0177 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6252 -1.5890 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 -1.9990 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4824 1.6750 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4143 -2.3262 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8691 0.1398 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 36 1 0 0 0 0
6 18 2 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]acetic acid
4.2 InChl
InChI=1S/C16H13Cl2NO4/c17-11-3-6-14(13(18)8-11)23-9-15(20)19-12-4-1-10(2-5-12)7-16(21)22/h1-6,8H,7,9H2,(H,19,20)(H,21,22)
4.3 InChlKey
OVJOXMSYQWMNEO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC(=O)O)NC(=O)COC2=C(C=C(C=C2)Cl)Cl
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
