3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.6313 -2.1550 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 -2.0743 0.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -0.9901 -0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2238 0.3868 -0.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4732 0.3873 1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 0.6673 0.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 2.1507 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 2.7658 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6715 0.6553 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 2.1244 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 -0.0087 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 -0.0781 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -1.4678 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7739 -1.4747 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 0.0253 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 0.5340 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 -2.2480 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0202 -0.2317 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 -1.6223 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5048 0.6622 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8874 0.6566 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1967 1.3351 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 2.6250 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 2.3936 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 3.8485 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 2.6064 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 2.2874 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9732 2.5878 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 1.6168 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6635 -3.3321 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -2.2205 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2586 1.1076 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2642 -0.1069 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9147 1.4206 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8298 0.6834 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7069 1.5354 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0200 2.2851 -0.2780 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 14 2 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 21 2 0 0 0 0
6 10 1 0 0 0 0
6 11 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 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-acetyl-5-oxo-2,3-dihydro-1H-chromeno[3,4-b]pyridin-9-yl) acetate
4.2 InChl
InChI=1S/C16H15NO5/c1-9(18)17-7-3-4-12-13-8-11(21-10(2)19)5-6-14(13)22-16(20)15(12)17/h5-6,8H,3-4,7H2,1-2H3
4.3 InChlKey
IASXKEKAZXEHCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CCCC2=C1C(=O)OC3=C2C=C(C=C3)OC(=O)C
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
