3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
1.7204 -0.8314 1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 0.2024 -2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 -2.6882 -0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 -1.8760 3.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 -0.8888 -2.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6785 -0.7195 -0.5582 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 -1.7335 -0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2284 -0.9101 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 -0.8814 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1804 -2.5347 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 -0.5365 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 0.3919 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 -1.5135 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 -1.7083 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4186 1.2005 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2178 0.2614 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 0.6425 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5610 -0.5493 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5348 0.6096 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 2.5320 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 -1.3000 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 1.4440 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 0.6926 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 1.3674 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 3.3140 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7241 2.7701 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2058 1.4530 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 1.7898 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0949 -2.4594 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -3.3605 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 -2.9807 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 0.8857 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4044 2.9723 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3613 -0.7377 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6513 -1.2760 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8433 -2.3421 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7725 1.0645 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8700 0.4473 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8901 1.6273 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4471 4.3446 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6244 3.3768 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 1.7826 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3843 2.3803 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 18 2 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 11 2 0 0 0 0
8 18 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 23 2 0 0 0 0
17 22 2 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 26 1 0 0 0 0
22 37 1 0 0 0 0
23 27 1 0 0 0 0
23 38 1 0 0 0 0
24 28 1 0 0 0 0
24 39 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 28 2 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(1-methyl-2-oxoquinolin-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
4.2 InChl
InChI=1S/C22H15NO5/c1-23-16-8-4-2-6-12(16)10-15(21(23)25)14-11-18(24)28-20-13-7-3-5-9-17(13)27-22(26)19(14)20/h2-10,14H,11H2,1H3
4.3 InChlKey
DLZKFUCDHCYVQK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C=C(C1=O)C3CC(=O)OC4=C3C(=O)OC5=CC=CC=C54
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
