3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-0.5785 -4.4422 -0.0525 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3259 4.3260 0.0993 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 -1.7103 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9484 0.5123 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 -0.5287 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4524 -1.6751 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6107 1.6669 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4841 0.2540 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1194 1.4430 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9887 -0.0162 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7364 1.1292 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 0.7220 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 -0.6178 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 -0.4320 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -1.7327 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4028 -2.9347 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 -0.5728 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 -2.8438 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 0.6932 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 -4.0696 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 0.8069 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 1.8068 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3015 2.0341 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4148 3.0341 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6894 3.1477 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4142 2.5839 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2184 1.8220 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2895 1.1035 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0083 -0.6246 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5953 2.3340 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3174 0.6141 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1774 -0.9482 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3720 -0.1601 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6909 2.0207 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7943 0.8705 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 1.3617 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 1.2378 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0400 -1.2285 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 -1.2074 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 0.1188 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 0.1380 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 -4.6694 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6943 -3.8045 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 -4.6756 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.0395 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 1.7489 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2930 2.1238 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9399 3.9010 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 15 2 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-(4-fluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
4.2 InChl
InChI=1S/C19H23ClFN3O/c1-14-17(20)19(25-13-5-12-24-10-3-2-4-11-24)23-18(22-14)15-6-8-16(21)9-7-15/h6-9H,2-5,10-13H2,1H3
4.3 InChlKey
OAIHSWLLDNASTO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NC(=N1)C2=CC=C(C=C2)F)OCCCN3CCCCC3)Cl
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
