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
-2.4946 -1.7960 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 -0.2130 -1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 1.9798 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 -1.2880 -0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1860 0.7127 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2153 -1.3708 0.4482 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 0.5842 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -0.7281 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 -0.3390 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 0.8458 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8044 -0.2136 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 1.6337 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3028 -0.9987 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 0.0474 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 -1.5375 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 1.3606 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 -0.8763 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6079 0.5682 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 0.6700 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7307 -0.7570 1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9729 0.6876 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5342 0.0249 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1865 -0.0979 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5135 0.3438 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4088 1.2716 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9621 -0.9530 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7069 0.8797 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0573 -0.4410 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4327 2.6634 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -2.0210 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3683 -2.4680 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 2.2034 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7555 -1.4860 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1887 1.0882 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0819 1.4900 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 1.0603 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1677 -1.2718 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5989 1.2955 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5969 0.1179 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9540 1.6875 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1071 2.3017 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3549 -1.7541 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4217 1.5859 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0575 -0.7970 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 10 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 26 1 0 0 0 0
6 28 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 16 2 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 41 1 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-(4-oxo-3-phenylchromen-7-yl)oxy-N-pyridin-3-ylacetamide
4.2 InChl
InChI=1S/C22H16N2O4/c25-21(24-16-7-4-10-23-12-16)14-27-17-8-9-18-20(11-17)28-13-19(22(18)26)15-5-2-1-3-6-15/h1-13H,14H2,(H,24,25)
4.3 InChlKey
QAFWVEUWOIKQDI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OCC(=O)NC4=CN=CC=C4
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
