3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-0.9789 -2.3006 0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4424 -1.2950 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -1.6345 -0.4175 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 -1.2257 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 -1.7712 0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5291 -0.0854 0.2991 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 3.1723 -0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7735 -1.5696 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 -0.1804 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4740 -2.0839 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -1.9605 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 0.4999 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 -1.4272 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 0.7562 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6915 0.1673 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5579 0.8536 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 -1.3196 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 -0.9255 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 2.0408 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1696 1.4518 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 1.4684 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2469 2.3885 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 2.1999 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4718 2.7802 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1954 -1.9502 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 -2.2683 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 -2.4434 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 -1.1830 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 0.4979 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 -0.5521 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 -2.7648 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 2.7698 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4815 1.7228 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9479 1.2247 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 2.5496 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6194 3.3885 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1904 3.5789 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 13 2 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
6 16 1 0 0 0 0
6 17 2 0 0 0 0
7 23 2 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
15 20 2 0 0 0 0
15 30 1 0 0 0 0
16 23 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 24 2 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
23 35 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1-benzylpyrazol-4-yl)oxy-3H-pyrido[3,4-d]pyrimidin-4-one
4.2 InChl
InChI=1S/C17H13N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,23)
4.3 InChlKey
ZTYRLXUTLYBVHH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C=C(C=N2)OC3=NC4=C(C=CN=C4)C(=O)N3
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
