3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
5.9289 0.3763 2.7072 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 -1.6029 0.2154 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 -2.0432 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2719 -0.3115 0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9137 -1.3928 0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 1.6568 -0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5211 1.4841 -0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 -0.6464 0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 0.1886 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3125 0.8743 -0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3902 0.4615 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6353 -1.3359 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5033 -0.4726 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7766 -2.2054 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0165 0.3031 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 -0.4932 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6559 0.1510 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 2.1662 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 3.6430 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 -0.3323 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9848 0.1049 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6260 -0.0524 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2424 -0.4390 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 -0.8435 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6926 0.8168 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7005 0.1805 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0181 -0.1364 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8693 -0.1353 -2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0924 0.0970 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7513 -0.0615 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0553 1.0597 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7734 1.1531 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9348 -0.8450 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7873 -1.9887 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1730 -1.0399 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3674 0.1250 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1035 -2.8884 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 -2.8255 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6501 -2.0038 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9427 -1.5667 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 -1.6354 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 3.9912 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 3.9158 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 4.1576 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 1.1411 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 1.7449 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5477 -0.2607 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2532 -1.0401 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2278 0.7431 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5395 -0.1723 -3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6789 0.1534 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8351 -0.1268 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 24 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 15 2 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 18 2 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 41 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 45 1 0 0 0 0
10 20 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
18 19 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
27 30 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
4.2 InChl
InChI=1S/C20H22ClN7OS/c1-12-4-3-5-14(21)18(12)27-19(29)15-11-23-20(30-15)26-16-10-17(25-13(2)24-16)28-8-6-22-7-9-28/h3-5,10-11,22H,6-9H2,1-2H3,(H,27,29)(H,23,24,25,26)
4.3 InChlKey
DOBZFFWLHXORTB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCNCC4
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
