3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
1.1590 -1.2788 0.7841 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 0.1912 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 0.8265 -0.7932 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 0.9596 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 0.4382 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2279 -0.3525 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 0.5634 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2237 -0.4762 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 0.1091 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 -0.8722 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6419 1.9410 1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 -0.7768 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 -0.8087 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7354 1.2056 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8384 -1.6694 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1439 0.9631 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 -0.8850 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 -1.5875 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 2.7202 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 2.4524 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 1.4373 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 -0.8301 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 0.0364 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1442 -1.0566 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 -1.6354 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 1.2642 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2895 2.1920 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 0.9802 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 -2.5053 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 22 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,4-dimethylphenyl)-3-methyl-1,3-thiazol-2-imine
4.2 InChl
InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3
4.3 InChlKey
YUAUPYJCVKNAEC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)N=C2N(C=CS2)C)C
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
