3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-8.0017 -1.2115 -0.4079 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3024 1.1003 -1.2574 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 -1.8803 1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 -0.6715 2.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 3.2382 -2.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4368 0.1687 0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 4.8505 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 1.4515 0.8249 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2838 0.2530 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0690 1.0287 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1650 0.1425 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 2.5405 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 -1.0204 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 2.3245 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 -0.7774 1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4617 0.4497 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0017 1.2148 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 -2.0081 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 0.2427 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 0.0568 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 0.8218 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 -1.1996 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 -3.1546 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 -0.1647 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0902 3.8165 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7660 -2.3436 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 -3.3195 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4157 -1.2327 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1327 0.4973 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7460 -1.6008 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7102 -0.8746 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1160 -2.7388 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4886 1.8852 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2432 0.2988 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7095 1.6594 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 -0.3637 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 0.9609 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0714 -0.4596 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6611 -3.9113 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4772 -2.4723 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 4.1630 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7204 2.9734 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 -4.2058 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 -1.8137 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9781 1.3579 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2773 -3.0529 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9352 -2.4554 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4296 -3.5975 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 14 1 0 0 0 0
5 41 1 0 0 0 0
5 42 1 0 0 0 0
6 29 1 0 0 0 0
6 31 2 0 0 0 0
7 25 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 22 2 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 38 1 0 0 0 0
23 27 1 0 0 0 0
23 39 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
26 27 2 0 0 0 0
26 40 1 0 0 0 0
27 43 1 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-4-[4-(6-fluoro-5-methylpyridin-3-yl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
4.2 InChl
InChI=1S/C25H16FN3O3/c1-13-10-16(12-29-23(13)26)14-6-8-15(9-7-14)20-18(11-27)24(28)32-22-17-4-2-3-5-19(17)31-25(30)21(20)22/h2-10,12,20H,28H2,1H3
4.3 InChlKey
QYTOMCGQPLOOOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CN=C1F)C2=CC=C(C=C2)C3C(=C(OC4=C3C(=O)OC5=CC=CC=C54)N)C#N
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
