3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
6.2186 2.5500 0.5527 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 -2.0447 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 4.4586 -0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -2.4418 0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -1.5459 0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9858 -3.0122 -0.3995 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3151 -0.7082 -0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3057 2.4214 -0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0277 -2.1784 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 -3.3625 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 -1.2786 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3248 -2.6224 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9859 -0.8933 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7622 -3.9075 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2401 -0.0748 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4861 -0.5486 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4369 -1.8091 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 -4.0438 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 1.0881 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7103 -0.4265 -2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2408 0.6142 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 1.4327 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1148 0.6697 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9011 1.2636 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 1.4386 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 2.6265 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9328 2.8015 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 3.3954 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 3.2454 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0246 2.8924 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -2.1508 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3306 -3.8199 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0273 -4.1282 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -0.5252 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 -0.8380 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1114 -4.7722 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 -1.1811 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 -5.0156 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1989 1.7377 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 -1.4803 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 -0.2376 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 0.1632 -3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6327 0.8816 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 -0.9865 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 0.6858 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0809 0.9877 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7235 3.3998 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 4.4577 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 1.4581 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 3.8027 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 3.0945 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 2.1047 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 29 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 12 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 17 1 0 0 0 0
7 23 1 0 0 0 0
7 44 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 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 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
4.2 InChl
InChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)
4.3 InChlKey
MFAKJGXMORSMIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)F)OC2CN(C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C(=O)NC
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
