3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.4432 -0.2198 -0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 -0.2196 0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6439 0.5921 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6439 0.5919 -0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1993 -1.7760 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1990 -1.7760 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 1.1342 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 1.1348 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 1.1339 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 1.1342 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 1.1348 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 1.1351 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 1.1338 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 1.1341 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 -0.4739 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7938 -0.4739 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9624 0.3064 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9623 0.3062 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5313 -1.9889 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5310 -1.9890 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4690 -0.9770 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4687 -0.9773 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2408 1.6828 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 1.6830 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 1.6827 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2609 1.6835 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1985 1.1325 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 1.1330 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 1.1308 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 1.1312 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 -1.0158 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 -1.0156 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6224 1.1668 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6225 1.1665 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8344 -3.0304 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8339 -3.0306 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5317 -1.1770 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5315 -1.1775 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 15 1 0 0 0 0
3 17 2 0 0 0 0
4 16 1 0 0 0 0
4 18 2 0 0 0 0
5 15 2 0 0 0 0
5 19 1 0 0 0 0
6 16 2 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine
4.2 InChl
InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
4.3 InChlKey
PXZXYRKDDXKDTK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CN=C(N=C1)NCC2=CC=C(C=C2)CNC3=NC=CC=N3
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
