3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
4.3025 2.0742 1.0107 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 2.7433 -0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3174 -2.1122 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 1.2605 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4187 1.1089 -0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 2.1455 -0.1461 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6794 -0.4917 0.1566 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 -1.0696 0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 1.8267 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3286 -0.1756 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 3.1760 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3572 3.3139 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7814 -2.3821 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6528 -3.3675 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 0.5379 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 1.5755 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 -2.7941 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 -1.7863 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 4.5572 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -0.7448 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5668 -1.7206 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 -3.8827 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 0.8448 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8055 -1.4137 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 -0.1310 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 -3.0925 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 3.9562 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 0.1125 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 -4.2172 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -2.9060 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3658 0.2540 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 -3.8354 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 4.5199 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7698 4.7116 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 5.4291 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -1.0016 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0927 -3.0688 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5688 -4.6063 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0808 -4.3870 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5878 -2.1652 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0142 0.1082 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 -3.7045 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2370 -3.5824 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -3.0605 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 22 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 23 2 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-fluoro-5-methylbenzamide
4.2 InChl
InChI=1S/C18H18FN5O2/c1-4-12-9-16(25)22-18(20-12)24-15(8-11(3)23-24)21-17(26)13-7-10(2)5-6-14(13)19/h5-9H,4H2,1-3H3,(H,21,26)(H,20,22,25)
4.3 InChlKey
DMYBQBANWFHYSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=O)NC(=N1)N2C(=CC(=N2)C)NC(=O)C3=C(C=CC(=C3)C)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
