3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
2.8411 2.3219 0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1344 1.3293 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 -0.7847 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0735 0.2769 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8749 -0.1788 -0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3602 -1.4152 -0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9010 -0.5647 -0.1206 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 1.7788 0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 -1.0843 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9492 1.3605 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0178 -1.2064 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 1.1512 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 0.5101 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 -0.3524 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 0.9364 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -2.7373 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 1.9636 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 -1.1671 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 1.1963 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 0.0275 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5833 -3.4748 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7507 0.1133 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9775 -1.8197 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5184 -1.3344 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 1.3910 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 2.3411 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4080 -2.1945 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 -1.1350 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4164 1.2940 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 1.9064 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8233 -0.2859 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1513 -2.6965 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4669 -3.3297 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 2.9888 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3098 -2.0636 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -3.5832 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1191 -2.9445 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1824 -4.4760 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1106 1.4251 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 22 1 0 0 0 0
2 39 1 0 0 0 0
3 22 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 13 2 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid
4.2 InChl
InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)
4.3 InChlKey
JOHZPMXAZQZXHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)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
