3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-4.6223 -0.7516 -0.5054 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2276 -0.4062 0.3320 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 0.4560 -0.6070 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 -0.7261 -0.2586 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1485 1.7618 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 -2.7214 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 -2.7212 0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2072 1.2222 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 -0.4828 -1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 0.2711 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7860 -1.4589 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9400 0.1101 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 0.6543 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6104 1.5776 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4849 -1.3767 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3122 -0.2872 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 -0.2129 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6745 -0.6458 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9675 0.7517 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 -1.3821 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3118 1.0187 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 2.3285 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 -3.3044 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 3.0527 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5417 3.2726 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6220 1.8864 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 1.8562 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 0.0922 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 -1.0363 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 0.8575 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6920 -0.2585 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 -2.1314 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 -2.0708 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9936 2.2282 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0706 1.9204 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5155 -1.3520 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4061 -0.0866 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1025 0.2791 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 -1.2818 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5899 0.3300 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8526 0.0723 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 1.5299 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 2.1796 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 -4.3847 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 3.9813 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 2.4196 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 3.3041 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6808 2.7981 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 4.2014 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4819 3.5325 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 13 2 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 23 2 0 0 0 0
7 20 2 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-propan-2-ylthieno[2,3-d]pyrimidine
4.2 InChl
InChI=1S/C18H25N5S2/c1-12(2)14-9-13-15(20-11-21-16(13)24-14)22-5-7-23(8-6-22)17-19-10-18(3,4)25-17/h9,11-12H,5-8,10H2,1-4H3
4.3 InChlKey
FUGQNAUKABUDQI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(N=CN=C2S1)N3CCN(CC3)C4=NCC(S4)(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
