3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
5.4540 0.3323 -0.4102 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4818 -0.6826 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 1.6415 0.3317 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 0.6900 0.7085 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3227 3.3687 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1512 0.3680 -0.1548 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 -0.2714 0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 2.9038 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 5.0964 -0.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -4.4479 0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4476 0.3962 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 2.4695 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 0.4402 1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 1.6034 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 2.0504 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 0.0671 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 1.1085 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 1.6076 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6101 3.7096 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4845 -0.0928 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 -0.7835 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4748 -2.1953 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2329 0.2560 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0483 -0.8953 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5450 -0.1980 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3605 -1.3492 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1089 -1.0007 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6386 -2.6746 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6156 -3.1149 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5119 -1.4865 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9039 -4.0396 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9808 -4.8767 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4874 -0.4487 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 0.2324 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 3.1799 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 3.0511 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9932 1.2503 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1283 -0.4981 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 0.9843 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 2.2686 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 0.9316 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8055 0.8804 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5457 -1.1993 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 5.4155 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1086 5.7518 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1174 0.0788 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7906 -1.9731 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3630 -2.0399 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 -2.8115 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5251 -2.4476 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9876 -1.6132 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1223 -0.7718 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8018 -4.4371 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1403 -5.9495 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 16 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 19 2 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 41 1 0 0 0 0
7 17 1 0 0 0 0
7 21 2 0 0 0 0
8 18 2 0 0 0 0
8 19 1 0 0 0 0
9 19 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 29 1 0 0 0 0
10 32 2 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 28 1 0 0 0 0
22 29 2 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
4.2 InChl
InChI=1S/C22H22N8OS/c1-14-4-6-16(7-5-14)25-22(31)30-11-9-29(10-12-30)18-17-20(28-21(23)27-18)32-19(26-17)15-3-2-8-24-13-15/h2-8,13H,9-12H2,1H3,(H,25,31)(H2,23,27,28)
4.3 InChlKey
UWTRKIJAGTTXNM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=C4C(=NC(=N3)N)SC(=N4)C5=CN=CC=C5
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
