3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
6.7400 -0.1413 -2.7242 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -1.5807 0.2677 S 0 0 0 0 0 0 0 0 0 0 0 0
-11.4327 -1.4393 0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 -2.1261 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9370 -0.7641 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2361 0.1302 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 2.0068 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 1.6695 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5039 -0.5325 0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 0.9312 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5775 0.0920 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8236 -1.6475 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5427 0.0955 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5937 -0.8381 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3376 0.9635 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1218 -1.5484 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 0.6591 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3022 -0.6364 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 -0.2159 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6044 0.3451 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 2.4311 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 3.9011 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8349 -0.2729 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2312 -0.4560 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9875 -0.0402 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 0.8248 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7118 -0.0527 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5808 -0.9105 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 -0.1538 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0997 -0.1821 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0499 0.0689 2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0043 -0.2832 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7460 -0.2973 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1141 -2.2874 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5601 -2.3083 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3062 -0.5062 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3289 0.8019 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7949 -0.3020 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 -1.5382 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6187 1.6974 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 1.5178 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9353 -2.2091 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3963 -2.2068 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1566 0.0177 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5548 -0.0189 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 -1.2856 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2131 -1.9614 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 -1.5056 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9527 4.4440 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 4.2142 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2353 4.1760 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2996 1.7376 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2739 1.0598 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6932 -0.1958 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7807 0.1281 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 -0.8018 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 0.9786 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5237 -0.3741 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8267 -0.3983 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 28 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 21 2 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 48 1 0 0 0 0
10 23 2 0 0 0 0
10 26 1 0 0 0 0
11 25 1 0 0 0 0
11 28 1 0 0 0 0
11 53 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
21 22 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
29 32 2 0 0 0 0
30 33 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
4.2 InChl
InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
4.3 InChlKey
ZBNZXTGUTAYRHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
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
