3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
7.6433 0.1835 -0.5572 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 -2.3602 -0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 -1.7187 -2.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 0.5540 0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 -1.3636 0.6949 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -0.9710 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5266 -2.3073 -1.2754 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8012 2.1810 -2.1905 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 -1.3717 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 -1.4024 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 -1.9415 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2603 -0.8924 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -2.0277 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 -0.8309 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6009 -0.4313 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8083 -2.0791 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1769 -1.5797 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6315 1.0682 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -0.3902 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4256 -0.7571 2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 0.1240 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 -0.2428 3.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8800 1.8157 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4116 1.7136 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 0.1978 2.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9087 3.2088 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4402 3.1066 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6887 3.8542 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 0.4498 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1830 0.9400 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4646 1.9761 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5147 1.2944 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 -0.5425 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9756 -2.3323 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -0.4579 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3858 -2.7561 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8134 -0.7929 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4012 -0.8258 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6607 -2.5037 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 -0.3911 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 -1.1142 3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4351 -0.1912 4.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0524 1.3267 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 1.1487 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4735 0.5961 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 3.7910 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 3.6093 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7113 4.9388 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 1.0781 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7419 -0.5937 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 2.6211 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5936 1.2610 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 32 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 31 1 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 2 0 0 0 0
12 35 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-benzyl-3-[3-(1,3-thiazol-5-ylmethoxy)phenyl]-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione
4.2 InChl
InChI=1S/C24H20N4O3S/c29-23-10-22-18(13-27(23)12-17-5-2-1-3-6-17)14-28(24(30)26-22)19-7-4-8-20(9-19)31-15-21-11-25-16-32-21/h1-11,13,16H,12,14-15H2,(H,26,30)
4.3 InChlKey
GAWVULNDIBAUHU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CN(C(=O)C=C2NC(=O)N1C3=CC(=CC=C3)OCC4=CN=CS4)CC5=CC=CC=C5
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
