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
1.0948 -1.4218 -2.3143 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 0.2970 2.6522 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6664 -1.2763 0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 -0.3111 -1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 -0.0622 0.3471 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 1.4873 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 1.2081 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1171 0.4552 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 2.7474 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 2.1890 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -0.6052 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9558 3.7284 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3777 3.4493 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 -0.3992 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -1.2583 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 -0.4977 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5264 -1.7968 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1802 -1.0364 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 -1.6858 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4251 -2.1548 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2734 -3.0562 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5674 -0.1899 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8794 0.9612 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0344 -0.7940 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 2.9793 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 2.0004 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3674 4.7094 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0042 4.2132 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 -2.3061 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 -0.9587 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 -2.1052 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 -1.5638 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 -2.7612 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8680 -3.7426 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6431 -3.6406 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9487 -2.4630 1.2898 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 14 1 0 0 0 0
3 20 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 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
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
4.2 InChl
InChI=1S/C16H15Cl2NO2/c1-2-21-15(20)10-11-6-3-4-9-14(11)19-16-12(17)7-5-8-13(16)18/h3-9,19H,2,10H2,1H3
4.3 InChlKey
YPBCAMNSNFVYQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC1=CC=CC=C1NC2=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
