3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-1.9548 -2.5387 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 0.6358 -1.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5862 -4.0628 0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 1.6419 -0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7282 -0.4549 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8606 -1.1429 0.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 -0.1660 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9073 -0.5019 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5867 -1.1922 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0003 0.4470 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 1.1510 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2542 -0.9425 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 0.3712 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 -1.7960 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 1.4165 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -2.8936 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7978 0.8175 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2477 0.9828 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8426 1.7238 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2926 1.8889 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4474 -0.2711 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0900 2.2594 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 0.4407 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0547 -0.1487 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4614 1.1663 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7801 1.4814 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6397 0.4858 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1354 -0.7987 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 1.9916 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4154 -1.7880 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2362 -2.1052 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 2.4448 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6175 0.4100 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 0.7053 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4633 2.0126 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4852 2.3064 2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 -0.7045 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -1.0644 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9034 2.9651 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4670 -1.4292 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8711 1.9990 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1396 2.5002 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6716 0.7083 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7650 -1.6111 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 23 2 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 40 1 0 0 0 0
6 24 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 22 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
21 38 1 0 0 0 0
22 39 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-pyridin-2-ylacetamide
4.2 InChl
InChI=1S/C22H16N2O4/c25-21(24-20-8-4-5-11-23-20)14-27-16-9-10-17-18(15-6-2-1-3-7-15)13-22(26)28-19(17)12-16/h1-13H,14H2,(H,23,24,25)
4.3 InChlKey
VGPYNRAXUBREGE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)OCC(=O)NC4=CC=CC=N4
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
