3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-6.1270 -2.1032 -0.1945 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 2.7057 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4639 -0.1727 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1474 -1.1155 -0.1791 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 -0.5977 0.6078 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 1.4588 -0.4691 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 0.7001 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 -1.6146 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8785 0.3054 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1374 -1.9260 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1296 0.2492 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 1.0586 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0432 -0.1597 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 1.8338 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 1.4967 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 0.5396 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 -0.3084 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 0.4947 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1620 -1.2010 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9688 -0.3978 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1002 -1.2457 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 1.7475 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 0.6354 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 -1.9456 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 -2.1985 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9532 0.5423 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6453 0.8960 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3566 -2.9858 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1889 -1.7567 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0683 -1.3435 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7517 -0.8488 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3901 2.8083 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 -0.2813 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 1.1491 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 -1.8609 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6990 -0.4334 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 13 2 0 0 0 0
6 11 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 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 21 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone
4.2 InChl
InChI=1S/C15H15FN4O/c16-13-3-1-11(2-4-13)14(21)12-9-18-15(19-10-12)20-7-5-17-6-8-20/h1-4,9-10,17H,5-8H2
4.3 InChlKey
MEKXTXCAIYGVMF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=NC=C(C=N2)C(=O)C3=CC=C(C=C3)F
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
