3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-4.7573 -0.3379 -1.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8464 -2.1444 2.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 -1.8446 -1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8907 4.0166 1.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 0.2014 2.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -2.6784 -1.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 -0.6335 -1.0681 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2776 -1.2342 0.3944 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 -0.9699 -0.3940 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 -0.0965 -2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1117 1.4255 -2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 -1.0698 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 -1.5883 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 2.1167 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9021 -0.7060 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 -1.6887 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 -1.3904 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 -2.0148 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 -1.9154 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 -1.2617 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 2.4641 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9018 2.4079 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7588 3.1030 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1619 3.0466 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -0.5132 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 3.3941 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 -1.9846 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 -0.3983 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 -1.0464 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1731 -1.0023 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2453 4.3436 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6364 -0.5096 -3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -0.4377 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 1.7653 -3.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 1.7488 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 -2.4261 3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2763 -1.2927 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -2.2518 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 2.2385 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 2.1476 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 3.3423 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 3.2709 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 0.2114 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6006 -2.0100 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8003 -0.3744 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2205 -0.5996 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 0.6681 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 5.0615 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 3.4448 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 4.8331 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 27 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 31 1 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
6 27 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 27 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 28 1 0 0 0 0
28 29 2 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 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)-1-[2-(4-methoxyphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C22H19N3O6/c1-12-11-17(26)18(21(28)31-12)16-8-7-15-19(23-16)25(22(29)24-20(15)27)10-9-13-3-5-14(30-2)6-4-13/h3-8,11,26H,9-10H2,1-2H3,(H,24,27,29)
4.3 InChlKey
POCUUCVPZUAFPA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)O1)C2=NC3=C(C=C2)C(=O)NC(=O)N3CCC4=CC=C(C=C4)OC)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
