3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.6894 2.1374 -0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 1.4645 -0.2660 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8084 0.6849 -0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -1.6564 0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 0.4529 0.4355 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 0.0597 0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0232 -0.0820 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 0.4070 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 -0.8892 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3053 -0.1777 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 1.2443 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 2.8177 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 -1.1712 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 -1.8855 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 -0.4796 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 3.4886 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 -3.3217 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 -0.3667 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4746 -1.5578 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 -1.1693 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 2.8151 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 3.4076 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 -2.1976 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 3.5338 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 2.9446 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 4.5111 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 -3.6720 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4776 -3.9553 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 -3.4681 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 -2.4918 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 1.3740 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7047 -1.7305 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6878 -0.8378 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3320 0.8745 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 8 2 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 20 2 0 0 0 0
7 18 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)
4.3 InChlKey
RGHYDLZMTYDBDT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=NC(=NC(=C2C=C(C1=O)C3=CC=NN3)C)N
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
