3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-2.0991 -0.0634 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7665 0.9577 0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7412 -1.9902 0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 -1.7658 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -3.8708 0.4132 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 0.9342 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 -0.8518 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6431 1.7938 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 0.0658 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -0.6517 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8844 1.7909 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 0.1846 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 -0.4341 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 -2.4734 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7181 0.3270 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 1.3159 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 0.0734 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1735 2.0513 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 0.8088 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0831 1.7977 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6537 1.5993 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 0.4202 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 -1.5608 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8498 -1.4319 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9656 2.4574 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 2.4306 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 0.6466 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 -0.5626 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7358 1.1671 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 2.4314 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 2.4307 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1660 1.2560 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 1.5258 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 -0.6909 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -4.2807 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 -4.4448 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 2.8205 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 0.6121 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0038 2.3701 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 10 2 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 14 2 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
4.2 InChl
InChI=1S/C15H19N5/c1-19-7-9-20(10-8-19)14-11-13(17-15(16)18-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,16,17,18)
4.3 InChlKey
NIJGWJIOMPHDBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=NC(=NC(=C2)C3=CC=CC=C3)N
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
