3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-6.1316 0.6989 0.7934 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 2.3015 -0.7491 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 -0.4331 0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 0.0979 0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4854 -1.6459 -0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8183 -3.0949 0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -3.8469 -0.4140 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 3.1600 -0.2288 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 -0.8502 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 -2.1949 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 -0.3652 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 0.6028 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 -2.5598 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 0.7654 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 0.2297 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 1.9219 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5377 1.1649 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9895 2.8572 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 1.1828 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 1.5533 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2809 2.4786 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 -4.3773 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 -4.7485 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 2.3740 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 2.7279 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 -1.0752 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 -0.7883 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 3.8799 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 0.5991 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 1.2682 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0771 3.2181 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3102 -5.0903 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0763 -5.7774 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5416 2.7391 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 3.3718 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 9 2 0 0 0 0
4 11 1 0 0 0 0
5 11 2 0 0 0 0
5 13 1 0 0 0 0
6 10 2 0 0 0 0
6 22 1 0 0 0 0
7 13 2 0 0 0 0
7 23 1 0 0 0 0
8 24 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
18 21 2 0 0 0 0
18 28 1 0 0 0 0
19 24 1 0 0 0 0
19 29 1 0 0 0 0
20 25 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 23 2 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-chloro-2-fluorophenyl)-N-pyridin-4-ylpteridin-4-amine
4.2 InChl
InChI=1S/C17H10ClFN6/c18-10-1-2-13(19)12(9-10)15-24-16-14(21-7-8-22-16)17(25-15)23-11-3-5-20-6-4-11/h1-9H,(H,20,22,23,24,25)
4.3 InChlKey
BERLXWPRSBJFHO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Cl)C2=NC3=NC=CN=C3C(=N2)NC4=CC=NC=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
