3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
3.1087 3.1597 -0.4077 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9908 2.0526 0.5583 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -3.7694 -0.6623 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 3.4934 -0.1464 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7682 2.6926 -0.8367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0499 -2.2538 -0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 -1.2737 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 2.5311 -0.3474 N 0 3 0 0 0 0 0 0 0 0 0 0
2.5017 -0.7611 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -1.6723 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 -1.1490 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 -2.2979 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 0.1331 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 0.6002 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 -1.2381 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 -2.9880 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1752 -1.3588 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 1.2189 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0239 -0.2732 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6052 1.0157 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3896 1.4846 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 -0.3540 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 1.0074 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5490 -3.1389 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 0.2950 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 0.9784 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9177 -2.2885 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4972 -3.5310 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5118 -2.3582 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 -0.4317 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2933 1.8374 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7710 -0.7420 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
15 22 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 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
20 31 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
4-(3,4-dichlorophenyl)-N-(3-nitrophenyl)-1,3-thiazol-2-amine
4.2 InChl
InChI=1S/C15H9Cl2N3O2S/c16-12-5-4-9(6-13(12)17)14-8-23-15(19-14)18-10-2-1-3-11(7-10)20(21)22/h1-8H,(H,18,19)
4.3 InChlKey
PQKROHXEHGHKSW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC2=NC(=CS2)C3=CC(=C(C=C3)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
