3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-8.1997 2.6767 1.2787 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 -1.6556 1.5637 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 2.1487 1.1205 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -1.4628 -1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8842 -0.9801 0.5714 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7585 -0.4797 -0.8072 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 -2.5275 -0.6582 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 -1.0209 0.6280 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4966 1.7885 -1.2176 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -0.0305 0.4728 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8881 -3.1447 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0142 -2.3936 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 -2.7299 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 -0.0451 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5915 1.3200 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4759 2.2098 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 -3.0839 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 -1.7572 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1686 3.5666 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 3.6743 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5614 0.4533 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 0.3518 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -0.8916 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9735 1.2246 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6877 -0.1454 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2408 1.6004 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9550 0.2303 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7315 1.1033 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -4.2206 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9762 -3.0004 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9764 -2.7407 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9892 -2.6324 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -0.6130 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 -3.7502 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7228 4.4233 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 4.5794 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -0.4942 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3632 0.0787 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 0.3719 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5898 1.6114 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1499 -0.8237 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3384 -0.1561 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7173 1.3873 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 23 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 14 2 0 0 0 0
6 21 1 0 0 0 0
7 17 1 0 0 0 0
7 18 2 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
8 37 1 0 0 0 0
9 16 1 0 0 0 0
9 21 2 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
17 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
4.2 InChl
InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
4.3 InChlKey
FAYAUAZLLLJJGH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)Cl)NC(=O)NC2=NC=C(S2)CCNC3=NC=NC4=C3SC=C4
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
