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
-2.7125 -3.1478 -0.0735 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 2.8775 0.4660 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3246 0.5407 1.3413 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 0.6017 1.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 1.3543 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9734 -0.7681 -0.8152 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2505 -0.6095 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 -0.2893 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0090 0.1291 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3057 0.7671 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 -1.0465 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2557 -0.4660 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4652 1.0665 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9929 -0.7472 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 0.3094 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1291 -1.4772 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 0.8693 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 1.2007 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3861 -1.1459 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7542 0.1933 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2323 -0.2122 2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 -0.3423 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 -1.6954 -1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0485 1.3659 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2038 -1.8706 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 -1.7630 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0966 1.8909 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 -1.3750 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9746 1.6997 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0786 -1.9327 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4072 -1.2547 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 -0.1178 3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 0.1609 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 9 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 2 0 0 0 0
8 11 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 16 1 0 0 0 0
12 17 2 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)-N-(2,4,5-trichlorophenyl)acetamide
4.2 InChl
InChI=1S/C15H12Cl3NO2/c1-21-10-4-2-9(3-5-10)6-15(20)19-14-8-12(17)11(16)7-13(14)18/h2-5,7-8H,6H2,1H3,(H,19,20)
4.3 InChlKey
NBXVZHYBXWHZIS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC(=O)NC2=CC(=C(C=C2Cl)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
