3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-4.6806 -4.1623 -0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 -2.7193 0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6749 -0.4383 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9358 0.0800 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 0.3056 0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 -1.2655 0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 -0.3111 0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0888 4.0140 -0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2915 -2.7696 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 -3.8506 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 -1.7893 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6750 -2.9902 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 -4.0249 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 -2.0899 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 0.5748 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9874 -0.9523 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 1.7653 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7584 1.3992 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 2.2880 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7978 3.5187 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0812 1.9192 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 4.3380 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1414 2.8099 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 -0.7918 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 0.0777 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9320 -0.4850 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0577 0.3380 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5051 1.4637 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9071 1.7240 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6308 2.2867 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4224 -0.2631 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0389 -3.6121 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 -1.8687 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -3.7047 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 -4.7537 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 -3.1364 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9986 -2.1296 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 -3.1761 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 -4.9301 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 -3.1054 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9671 2.7521 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -2.2422 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 3.8507 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2035 0.9739 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 5.3072 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0913 2.5707 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 -1.8802 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0523 -1.5652 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 1.9296 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7760 2.3763 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5138 3.3659 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7530 -0.4143 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4344 -1.2279 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1467 0.3823 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 18 2 0 0 0 0
5 15 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 24 2 0 0 0 0
8 22 2 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
4.2 InChl
InChI=1S/C23H23N7O/c1-17-3-2-4-18(13-17)16-25-27-21-15-23(29-9-11-31-12-10-29)30-22(26-21)14-20(28-30)19-5-7-24-8-6-19/h2-8,13-16H,9-12H2,1H3,(H,26,27)/b25-16+
4.3 InChlKey
RFZQYGBLRIKROZ-PCLIKHOPSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C=NNC2=NC3=CC(=NN3C(=C2)N4CCOCC4)C5=CC=NC=C5
4.5 lsomeric SMILES
CC1=CC(=CC=C1)/C=N/NC2=NC3=CC(=NN3C(=C2)N4CCOCC4)C5=CC=NC=C5
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
