3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
3.0000 -2.0859 -0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 -2.3356 -1.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5825 3.2978 0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7903 -2.1599 1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6051 -1.6832 -0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1617 1.6807 -0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1773 2.1057 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 0.6344 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 2.6043 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 0.3080 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 -0.1641 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7498 0.0747 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7357 -1.6025 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -1.2715 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 2.1505 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7827 0.8105 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 1.2130 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2099 -1.8862 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0103 0.2100 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2244 -1.1366 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 0.4480 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3913 1.0888 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 -0.4413 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4624 0.1994 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6436 -0.5657 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 -1.4933 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0360 2.2770 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0304 2.7111 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 3.6112 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 2.6691 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6491 -0.3748 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0714 0.3082 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6603 1.8611 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3684 -2.9381 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7986 0.7977 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1775 -1.5991 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 0.5372 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 1.6798 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 -1.0176 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1443 0.1170 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5466 -2.7828 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 26 1 0 0 0 0
4 41 1 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl)benzoic acid
4.2 InChl
InChI=1S/C20H15NO5/c22-18(12-5-7-13(8-6-12)19(23)24)21-10-9-14-15-3-1-2-4-17(15)26-20(25)16(14)11-21/h1-8H,9-11H2,(H,23,24)
4.3 InChlKey
OXUKTNZACAKVRG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=C1C3=CC=CC=C3OC2=O)C(=O)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
