3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-6.5088 0.5076 0.1078 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6944 0.2668 0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 -3.9776 -0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1166 1.2400 -0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5112 2.6641 -0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -1.7253 -0.4453 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 -3.4151 1.2708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 0.7337 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2537 0.6778 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 1.5100 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6605 0.1197 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6728 0.9467 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4337 0.8982 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 0.5673 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7911 2.4929 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 1.4676 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -0.7969 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 1.2205 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 -1.0870 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 1.4944 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 0.7047 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -2.4291 2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 -2.9985 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 1.2537 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5117 0.4640 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 0.7385 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 -3.5386 -2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 -0.2995 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 1.6798 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 0.0555 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 1.4682 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 2.5705 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6022 -0.9400 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 0.1432 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2311 1.5514 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 -0.0596 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 1.9172 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 3.2369 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5323 -0.6349 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -0.3256 2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6069 1.8962 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 0.4845 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -2.7586 3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0312 1.4673 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0499 0.0627 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 -2.9954 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 -2.9245 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2159 -4.4234 -2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 15 2 0 0 0 0
5 16 1 0 0 0 0
6 17 2 0 0 0 0
6 23 1 0 0 0 0
7 22 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol
4.2 InChl
InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3
4.3 InChlKey
ZQUSFAUAYSEREK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC=CC(=N1)C2=C(N=CN2C3CCC(CC3)O)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
