3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-3.5633 -3.1195 -0.0546 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 -0.4935 -2.0832 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 -1.9032 -2.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0892 0.4348 -2.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 -1.4577 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 1.7763 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 -2.2078 1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 0.7001 0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0016 -0.9601 1.4966 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 0.1295 -1.9320 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 0.3729 -1.1147 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 1.0913 -0.6081 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7596 -0.9340 0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 -0.4548 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 0.3400 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5146 -1.4568 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 2.0105 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0877 1.3900 2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1321 2.9939 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 2.6603 2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3475 -0.4176 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 0.1653 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7958 0.8622 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9317 -1.1009 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9950 -0.2273 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5432 2.8793 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 -3.0733 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3794 2.2159 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 1.1534 3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 1.0257 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 4.0292 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9810 3.4722 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 1.2117 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 -0.3864 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 2.5417 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4360 3.5114 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7101 3.4824 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1736 -3.9007 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 -3.4943 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -2.5533 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
5 21 2 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 21 1 0 0 0 0
10 30 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
12 22 1 0 0 0 0
12 23 2 0 0 0 0
13 22 2 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
15 18 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
4.2 InChl
InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)
4.3 InChlKey
NAGRVUXEKKZNHT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(N=C3N2C=CC=C3)Cl)OC
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
