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
-1.3570 1.3844 -2.3916 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0017 0.3061 2.7011 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 0.1594 0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0993 -0.6106 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2362 2.0411 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 1.5305 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1559 0.0707 0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2775 -1.9041 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -1.3085 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -1.1058 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 -3.2676 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0053 -2.0764 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 0.9130 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -4.0356 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 -3.4399 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 -0.5079 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 1.5743 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 1.0967 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 2.4081 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 1.9305 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4830 2.5861 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 0.7812 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3435 1.4744 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 -0.3140 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 -1.7628 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 0.6097 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 -3.7455 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9758 -1.6401 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4506 -5.0971 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -4.0381 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7284 2.9264 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0184 2.0803 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3424 3.2353 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7139 0.0139 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 1.5270 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9578 2.5009 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 36 1 0 0 0 0
6 23 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 18 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
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 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-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid
4.2 InChl
InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)
4.3 InChlKey
MNIPYSSQXLZQLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)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
