3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-6.2554 -0.4720 -0.0846 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 3.9697 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 -1.2531 0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6462 -1.0154 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 -2.6689 0.6532 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 1.7188 0.4433 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 3.4142 -1.2672 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 -0.7556 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 -1.5329 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 -0.7138 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9444 -0.9960 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9498 -0.2112 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -0.5730 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 -2.5057 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7899 -1.4679 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 0.7929 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1963 -1.2116 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 1.0874 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 -1.4777 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -0.6944 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 2.4309 -2.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 -1.2281 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 -0.4449 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 2.9934 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9399 -0.7117 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 3.5268 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.2794 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 -1.4582 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5564 -2.6006 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -1.7116 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 -0.0603 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5001 -1.6097 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9324 0.0239 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 0.8414 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5095 -0.2565 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7037 -1.9791 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 -3.2553 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1436 0.3283 -2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3716 -1.8803 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3608 -0.4802 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 2.7637 -3.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 -1.4355 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 -0.0426 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 2.9808 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7815 2.9141 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 4.4099 2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 36 1 0 0 0 0
5 14 2 0 0 0 0
5 15 1 0 0 0 0
6 16 2 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-methoxypyrimidine
4.2 InChl
InChI=1S/C19H20FN5O/c1-26-19-22-11-8-16(24-19)18-17(13-2-4-14(20)5-3-13)23-12-25(18)15-6-9-21-10-7-15/h2-5,8,11-12,15,21H,6-7,9-10H2,1H3
4.3 InChlKey
PDTYLGXVBIWRIM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC=CC(=N1)C2=C(N=CN2C3CCNCC3)C4=CC=C(C=C4)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
