3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-2.5265 0.1977 -2.9075 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 2.0634 2.5519 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 3.4507 -0.9798 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4562 -1.8927 0.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8675 -0.9048 -0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 -0.3368 0.6806 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4393 1.0043 -0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6889 1.9807 -0.4718 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4022 -2.6937 0.3238 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 0.4602 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1163 0.7846 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 1.3830 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 -1.3562 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 -1.7591 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 2.1138 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3299 2.0138 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 2.6742 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 0.9763 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 -3.0772 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 -3.4793 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 0.1190 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 0.9008 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5347 -0.9461 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 -0.8516 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 -0.0698 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9010 -2.7552 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9122 -1.3466 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5657 2.0192 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9759 2.6283 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 2.7379 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 3.2011 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 2.8334 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 -3.8168 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 -4.5653 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 -1.5098 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4312 -0.1545 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0819 -3.3668 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4211 -2.1989 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6305 -3.4441 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 12 1 0 0 0 0
7 16 2 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 20 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
14 19 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dibromo-4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-amine
4.2 InChl
InChI=1S/C17H13Br2N5OS/c1-9-15(24-5-3-4-20-16(24)21-9)13-8-26-17(22-13)23-14-11(18)6-10(25-2)7-12(14)19/h3-8H,1-2H3,(H,22,23)
4.3 InChlKey
XVOOCQSWCCRVDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N2C=CC=NC2=N1)C3=CSC(=N3)NC4=C(C=C(C=C4Br)OC)Br
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
