3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-4.2017 2.0391 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 -3.8855 -1.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 -1.9636 0.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0278 1.9182 -0.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -2.3124 0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -0.5653 1.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 -0.3881 0.5041 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9026 -0.7209 1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 0.0458 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 -1.1899 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 -2.2000 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 1.2535 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 -1.0720 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -2.8904 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 -0.8456 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 -2.6481 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 -0.0829 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 -1.9571 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5531 1.1306 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 2.4924 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 -0.6494 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0248 1.3598 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 2.2470 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6690 3.6087 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3319 0.1075 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3506 1.3993 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0176 3.4861 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5469 2.2831 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4267 -1.5869 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5811 -0.0874 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7302 0.3616 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2287 -0.6146 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 -2.7439 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 -3.5217 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6019 -2.2908 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 0.1741 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7653 2.6001 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 2.1515 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7136 4.5734 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2221 -0.3707 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 4.3552 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3303 3.1252 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8221 2.6804 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4138 1.7495 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1459 -2.1335 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 22 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 13 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
23 27 2 0 0 0 0
23 38 1 0 0 0 0
24 27 1 0 0 0 0
24 39 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 28 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-(2-phenylethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
4.2 InChl
InChI=1S/C21H17N3O4/c1-12-11-16(25)18(21(27)28-12)15-9-8-14-19(22-15)23-17(24-20(14)26)10-7-13-5-3-2-4-6-13/h2-6,8-9,11,25H,7,10H2,1H3,(H,22,23,24,26)
4.3 InChlKey
ZYEVJNCWPWAXKH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)O1)C2=NC3=C(C=C2)C(=O)NC(=N3)CCC4=CC=CC=C4)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
