3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-2.0031 2.7127 -0.8344 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 -3.3678 -0.7452 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 1.5774 0.8477 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 -1.3758 0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 -2.8940 -1.3197 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9103 -2.4334 -0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 0.2376 3.4982 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7149 0.6877 0.8892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2738 -2.1310 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4283 -3.0860 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 1.5830 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -0.6132 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 3.2662 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3319 2.5376 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 -1.8428 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9316 -2.5032 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -0.8585 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 4.2726 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6977 2.8287 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 -0.7809 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 -2.0445 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 -2.6360 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 4.5408 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 3.8293 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 0.4220 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9698 -0.5404 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0172 -1.3881 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6665 1.2339 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -1.1857 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4392 -2.5557 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 -2.6991 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 -4.0316 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9252 -4.2071 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9070 -0.2033 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3116 4.8322 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2680 2.2906 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 -0.1503 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9855 -2.3540 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -3.4821 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 5.3164 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 4.0536 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1081 0.2816 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 -1.2442 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
2 33 1 0 0 0 0
3 11 2 0 0 0 0
3 14 1 0 0 0 0
4 12 2 0 0 0 0
4 16 1 0 0 0 0
5 16 2 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 27 2 0 0 0 0
7 25 3 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 24 1 0 0 0 0
19 36 1 0 0 0 0
20 26 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 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
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-benzothiazol-2-yl)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
4.2 InChl
InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)
4.3 InChlKey
RCYPVQCPYKNSTG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=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
