3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-7.3105 -1.4965 1.4998 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8919 0.6865 -2.9585 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 1.6531 -0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2296 1.2178 -0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 1.7663 0.3642 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9953 0.1523 -0.4613 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 1.9525 0.8477 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5160 1.3437 1.2798 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 0.5734 1.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3945 -0.3548 -0.6389 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 -2.5215 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -1.0574 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 -0.4654 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 0.9071 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 -0.8690 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4985 -0.2152 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 -2.8495 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 -3.1842 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 1.1479 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6187 -2.2317 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 2.5299 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5839 1.2295 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9160 0.2599 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8526 -0.3988 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1918 0.6180 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0739 -0.6824 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 0.2887 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 -3.0291 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 -0.6541 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 -2.4668 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 -3.9331 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 -2.4120 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5279 -2.9878 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7539 -4.2700 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 -2.8159 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1144 -2.6532 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6937 -2.2380 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4571 -2.8893 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2577 2.7561 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 3.2765 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6097 2.5142 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7318 2.9448 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5326 1.0310 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 0.2837 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6434 -0.6833 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 1.1329 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 22 2 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 14 1 0 0 0 0
5 19 2 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 42 1 0 0 0 0
8 22 1 0 0 0 0
8 43 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 44 1 0 0 0 0
10 26 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,6-dichloropyridin-4-yl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)amino]urea
4.2 InChl
InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
4.3 InChlKey
RNSLRQNDXRSASX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C2=C1C(=CC(=N2)NNC(=O)NC3=CC(=NC(=C3)Cl)Cl)C(C)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
