3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
5.0812 1.2590 -0.6755 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7241 1.8465 0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3537 0.3562 -0.1167 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 -2.6965 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0205 -1.0260 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -3.3591 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 2.9941 0.4019 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4664 3.8878 -0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 1.6693 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 -0.3155 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 2.5290 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7233 0.6502 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -0.4021 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 0.0884 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1480 -1.6803 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8114 -1.9311 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 -0.6685 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9763 -2.4370 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 -2.3439 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 -0.7246 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 0.6834 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 1.7485 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 -1.6716 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 -2.9861 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 1.6727 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 2.8572 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 2.1986 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4724 1.5185 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9167 -0.6426 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6378 -1.1929 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5443 3.4615 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3106 2.7926 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5649 0.9025 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7136 0.1918 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9775 1.0613 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0329 -2.1019 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 -0.2574 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 -3.4181 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2255 -3.6936 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3968 -1.4460 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 -3.8007 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4335 2.5871 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 1.5673 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 0.8364 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2423 4.8474 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 3.7385 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 26 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 19 1 0 0 0 0
5 20 2 0 0 0 0
6 19 2 0 0 0 0
6 24 1 0 0 0 0
7 22 1 0 0 0 0
7 26 2 0 0 0 0
8 26 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
4.2 InChl
InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
4.3 InChlKey
GPSZYOIFQZPWEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4
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
