3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-5.4296 1.1770 2.2849 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9658 3.0462 0.0471 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 2.6006 0.5684 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 -0.5066 -0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -0.9848 -0.4097 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 -2.6535 0.2123 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5841 -0.2381 -0.7985 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 -4.0656 0.4703 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 -2.3969 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 0.8559 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6989 1.7349 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 1.4104 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 2.0165 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 1.7024 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0736 2.9143 1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 -1.4089 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0610 -1.8721 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 -3.1784 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6271 -3.4984 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -1.5519 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6938 0.5910 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 -3.6227 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 0.4886 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0745 1.5280 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5333 1.3137 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 2.3528 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9077 2.2458 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3440 0.8660 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8656 1.2875 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3301 2.6919 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 2.3407 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 0.7105 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 2.7175 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 1.0927 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8732 0.7653 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3343 2.1756 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -0.8269 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7220 3.6238 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9129 3.3956 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 2.0209 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9204 -4.4905 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 0.1028 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 -4.3287 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 -0.2255 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 1.6222 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 3.0786 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 27 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 16 1 0 0 0 0
5 17 2 0 0 0 0
6 16 2 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 42 1 0 0 0 0
8 18 1 0 0 0 0
8 22 2 0 0 0 0
9 20 2 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 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
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 41 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
4.2 InChl
InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)
4.3 InChlKey
FTFRZXFNZVCRSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)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
