3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
3.3711 -0.6059 2.4769 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8366 2.6660 -0.0244 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9004 0.9464 0.3297 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 -2.8107 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1700 1.3996 -0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -0.2345 1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -1.1049 -0.4839 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7667 0.8484 -0.9631 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 -1.6482 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 -1.0682 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5187 0.1996 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 -0.5693 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -1.7291 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 -1.8175 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 0.3151 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 -1.1836 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 0.9490 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0816 -0.0452 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2960 -0.1010 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2133 2.3064 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 0.9567 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2643 0.9012 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 1.4297 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8581 -2.2585 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 -2.3522 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 -0.2825 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 -2.8970 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2393 0.9392 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3791 -1.7828 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 2.0284 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6894 1.6963 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 -0.5017 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1416 3.1774 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 2.0226 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 2.5243 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3453 1.3705 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 1.2608 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 13 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 11 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2,4-dichlorophenyl)methyl]-4-(methanesulfonamido)benzamide
4.2 InChl
InChI=1S/C15H14Cl2N2O3S/c1-23(21,22)19-13-6-3-10(4-7-13)15(20)18-9-11-2-5-12(16)8-14(11)17/h2-8,19H,9H2,1H3,(H,18,20)
4.3 InChlKey
RDFIQTZRJRVFHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)NC1=CC=C(C=C1)C(=O)NCC2=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
