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
-5.4200 2.3455 -0.5733 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 -2.1115 0.0866 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 -2.5700 -0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 0.8870 -2.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6247 -0.6778 -2.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5051 -0.5059 0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3799 -0.3704 1.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 -1.7033 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 0.1773 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 -2.2800 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 -1.8641 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 -2.4661 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 0.1557 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 1.6247 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 -0.4013 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8663 1.4567 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 2.2079 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 0.5270 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3818 -0.0077 1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 1.8489 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 1.3143 1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 2.2425 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 0.1708 -2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 -1.8267 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9806 -3.3508 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 -3.5176 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 -0.4357 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9505 2.1787 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 3.2612 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 -0.7127 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 2.5845 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 1.6203 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 3.2713 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 0.6410 -3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 11 2 0 0 0 0
4 23 1 0 0 0 0
4 34 1 0 0 0 0
5 23 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
21 22 2 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
4.2 InChl
InChI=1S/C16H11BrN2O3S/c17-10-5-6-14-18-11(7-15(20)19(14)8-10)9-23-13-4-2-1-3-12(13)16(21)22/h1-8H,9H2,(H,21,22)
4.3 InChlKey
XAPQPTDPBZACDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=CC(=O)N3C=C(C=CC3=N2)Br
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
