3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-4.6056 0.6184 0.6532 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8356 0.2299 -1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6726 -0.5197 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -2.2981 1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 1.0801 1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5270 1.2892 0.1244 O 0 5 0 0 0 0 0 0 0 0 0 0
8.4390 -0.8228 -0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8769 0.2445 -0.1219 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.9309 -0.6874 0.5024 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9606 1.6549 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -0.6610 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9888 -0.5792 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 -0.5668 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7140 0.3233 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 -1.5190 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -1.5293 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4616 0.2313 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4258 1.4725 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 -0.8512 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 0.3511 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4622 0.2707 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8158 1.4458 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 -0.8779 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3413 0.5183 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2556 -0.7273 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2843 1.5431 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9916 0.3665 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -1.5608 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2957 -0.2872 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3889 -2.2112 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0710 0.9680 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9333 2.3941 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 -1.7625 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3626 2.3599 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 -1.8116 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7248 -1.6955 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7777 2.4561 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0536 0.3057 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 16 2 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
8 21 1 0 0 0 0
9 24 1 0 0 0 0
9 25 2 0 0 0 0
10 24 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
25 27 1 0 0 0 0
25 36 1 0 0 0 0
26 27 2 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
M CHG 2 6 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
4.2 InChl
InChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)25-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2
4.3 InChlKey
UASIRTUMPRQVFY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[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
