3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-3.6817 -2.8567 -0.0293 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2149 3.4077 -1.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 2.3697 1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 -0.3148 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 -2.2331 0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -1.2616 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1494 -3.6561 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 1.0714 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 -1.4433 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -1.0967 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3133 -2.3914 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1779 1.5599 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 1.9537 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 0.0890 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8119 -1.1516 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3547 -2.6927 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 2.9308 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 1.2152 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 3.3248 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 3.8133 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 -0.0251 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1942 1.1582 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 -3.7707 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 -0.5342 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2077 -3.1127 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4713 0.9060 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 1.5867 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 0.1591 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1670 -2.0671 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 4.0119 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6388 4.8834 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 -0.0694 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8448 2.0286 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8724 -4.7871 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 4.3761 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 3.0449 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 35 1 0 0 0 0
3 18 1 0 0 0 0
3 36 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 11 2 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 19 2 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 21 2 0 0 0 0
15 29 1 0 0 0 0
16 23 2 0 0 0 0
17 20 2 0 0 0 0
18 22 2 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenol
4.2 InChl
InChI=1S/C16H13FN4O2/c17-14-9-18-16(20-11-4-2-6-13(23)8-11)21-15(14)19-10-3-1-5-12(22)7-10/h1-9,22-23H,(H2,18,19,20,21)
4.3 InChlKey
TVKGTSHBQZEFEE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)NC2=NC(=NC=C2F)NC3=CC(=CC=C3)O
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
