3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 30 0 0 0 0 0 0 0999 V2000
0.8653 -4.1899 0.1083 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5193 2.3501 -0.0783 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3559 1.0106 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7323 0.0061 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 -1.9516 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 -1.8199 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 0.2166 -0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6683 -0.2768 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3568 0.3487 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 0.8323 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 1.4247 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 -0.6089 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 0.1793 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 -0.4833 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 1.5808 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 -2.4843 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 2.2957 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 1.5698 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1605 -1.2374 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1376 -0.3511 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6133 0.7096 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 -0.5543 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 1.7807 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4769 0.5685 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 1.5989 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 2.3769 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 2.1329 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8114 3.3792 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 12 2 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 16 2 0 0 0 0
7 14 1 0 0 0 0
7 18 2 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2,7-dichloropyrido[2,3-d]pyrimidin-4-yl)morpholine
4.2 InChl
InChI=1S/C11H10Cl2N4O/c12-8-2-1-7-9(14-8)15-11(13)16-10(7)17-3-5-18-6-4-17/h1-2H,3-6H2
4.3 InChlKey
LMWIZPCKEPDNLP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=NC3=C2C=CC(=N3)Cl)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