3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
-5.8078 -2.2171 -1.0277 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 1.4010 2.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6086 -1.0234 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 0.4600 -0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9895 1.1598 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8088 0.4436 -0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 0.2410 -0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 -0.0356 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2652 -1.9194 -0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 1.8854 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4318 1.0780 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 2.0948 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0343 2.4165 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6826 2.5807 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9354 0.7107 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 2.4345 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8622 0.0033 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 -0.3305 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1695 0.0810 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6300 -1.6708 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 -0.3423 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2523 -0.5992 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 -0.5841 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 0.2018 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4754 -2.4245 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 -1.6725 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 -1.9144 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 -2.4585 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 1.8021 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1809 3.1618 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7350 1.8958 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0876 3.4866 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3996 2.2753 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 2.4066 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8191 3.6679 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9074 2.2703 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5026 -0.0243 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6511 -0.2985 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5500 1.4077 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0303 0.7536 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6529 2.7251 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1045 2.4119 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7078 3.2252 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9523 -0.0029 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4246 0.1896 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5742 -1.0086 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5449 2.0394 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 1.6075 3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6164 1.4029 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2842 1.2390 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 0.9780 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 -3.4875 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8014 -2.1641 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3929 -2.5492 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 -3.4914 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 48 1 0 0 0 0
3 19 2 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
4 37 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
5 47 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 49 1 0 0 0 0
7 18 2 0 0 0 0
7 22 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 51 1 0 0 0 0
9 22 2 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
20 25 2 0 0 0 0
21 24 1 0 0 0 0
21 26 2 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
24 50 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-tert-butyl-3-[3-[[5-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]urea
4.2 InChl
InChI=1S/C19H27FN6O2/c1-18(2,3)26-17(28)23-13-8-6-7-12(9-13)22-16-21-10-14(20)15(24-16)25-19(4,5)11-27/h6-10,27H,11H2,1-5H3,(H2,23,26,28)(H2,21,22,24,25)
4.3 InChlKey
DYNMZYFOSRSMAC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NC(=O)NC1=CC=CC(=C1)NC2=NC=C(C(=N2)NC(C)(C)CO)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
