3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
2.2168 -0.5892 -1.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 1.5435 -0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 -0.2873 -3.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 2.9554 1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3115 -2.9382 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6215 -2.9013 0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5318 -2.9156 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0785 -1.3638 0.7094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6334 0.8251 2.2529 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 2.2242 -0.8336 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5206 1.2712 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9677 1.6791 -2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 2.5759 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6932 -0.0242 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 0.1963 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 1.7754 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 -0.9432 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 3.7578 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6410 2.0719 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 3.4305 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -0.4947 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 1.1327 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -2.3651 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 1.5719 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 -0.2190 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 0.6596 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 -1.1314 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8212 -0.6921 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3352 -4.3377 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 -4.8252 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9167 -1.6424 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4325 3.1668 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 1.8484 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2685 2.2074 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 4.7338 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 1.1128 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3176 4.1137 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 -1.1199 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1975 2.6181 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5236 -0.5996 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0263 1.0217 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3336 -2.1743 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 -4.5043 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 -4.8805 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 -4.2773 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8957 -5.8936 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 -4.6488 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2777 -3.5483 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 23 2 0 0 0 0
7 31 1 0 0 0 0
7 48 1 0 0 0 0
8 31 2 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid
4.2 InChl
InChI=1S/C22H17NO8/c1-2-29-22(28)14-10-23-20(25)18-13(9-17(24)31-19(14)18)16-8-7-15(30-16)11-3-5-12(6-4-11)21(26)27/h3-8,10,13H,2,9H2,1H3,(H,23,25)(H,26,27)
4.3 InChlKey
ZTZOKDDWFXARTO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CNC(=O)C2=C1OC(=O)CC2C3=CC=C(O3)C4=CC=C(C=C4)C(=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
