3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-3.5756 0.4826 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2779 1.3983 -0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 1.1084 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -0.5895 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 -2.8896 -0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2288 -2.9198 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 -3.9533 0.1326 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 0.0582 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 1.7320 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9097 0.0851 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4492 1.7039 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 0.1340 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6968 1.4280 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 -1.2187 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 -1.5203 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 0.6861 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0391 1.7167 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 -3.5202 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1245 -4.9189 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3752 1.4930 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 -5.1726 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4134 2.5388 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 -6.4291 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0964 3.8109 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 2.2296 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0789 4.8011 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6688 3.2198 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3651 4.5055 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2819 0.7259 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 -0.9572 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3842 1.8736 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 2.5824 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0915 -0.7059 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5248 -0.1427 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 0.9648 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7200 2.6862 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9796 2.4193 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3162 1.2357 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9501 0.6871 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6343 -1.9950 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 -3.4872 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6459 2.7291 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 -5.6487 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 0.4736 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 -3.7523 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 -6.5362 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 -7.2958 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 -6.4547 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 4.0801 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9383 1.2333 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 5.8010 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6704 2.9899 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1305 5.2760 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 12 2 0 0 0 0
3 16 1 0 0 0 0
4 15 1 0 0 0 0
4 16 2 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 18 2 0 0 0 0
7 21 1 0 0 0 0
7 45 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 40 1 0 0 0 0
16 17 1 0 0 0 0
17 20 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
4.2 InChl
InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
4.3 InChlKey
BLQYVHBZHAISJM-CMDGGOBGSA-N
4.4 Canonical SMILES
CC1=CC(=NN1)NC2=CC(=NC(=N2)C=CC3=CC=CC=C3)N4CCN(CC4)C
4.5 lsomeric SMILES
CC1=CC(=NN1)NC2=CC(=NC(=N2)/C=C/C3=CC=CC=C3)N4CCN(CC4)C
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
