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
0.4145 3.2227 -0.1212 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 1.7087 -0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 0.6405 -0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 -1.8405 0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7176 0.6637 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 -1.6963 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 -0.6634 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 1.0186 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 1.7203 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 0.0492 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0812 0.9576 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 -1.4022 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0174 -0.0752 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 2.3758 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7702 -3.1151 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 0.3655 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5300 -1.2121 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9360 -0.6054 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -2.1124 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 -0.9482 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 2.6271 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4290 1.9870 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -2.1969 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0790 0.1538 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8410 2.9171 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 -3.8046 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4530 -3.3744 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9316 -3.2764 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 1.3252 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 -1.5028 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 -0.4097 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4819 -3.1083 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 9 2 0 0 0 0
4 18 2 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-methylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine
4.2 InChl
InChI=1S/C15H13N3S/c1-11-3-2-4-13(9-11)17-15-18-14(10-19-15)12-5-7-16-8-6-12/h2-10H,1H3,(H,17,18)
4.3 InChlKey
KATNUHQNJGNLPW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC=NC=C3
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
