3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
1.6784 -2.1306 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8762 0.1270 -0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 -3.2481 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0370 -1.0626 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 0.3103 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 0.2976 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4356 -0.8759 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 -0.9150 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5752 1.5421 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 -0.9253 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 1.4701 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -2.1756 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 -0.9916 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 0.1809 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8670 1.4115 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 2.1634 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 2.0695 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6029 -0.9008 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 -0.9954 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9970 -0.9471 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 -1.0418 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 3.3339 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 3.2399 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 -1.0177 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 3.8721 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4900 -1.0223 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8494 -0.6343 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6687 -1.1341 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 2.4509 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 -1.9714 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4415 2.3336 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 1.7571 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6273 1.5894 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0866 -0.8487 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 -1.0177 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 -0.9283 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4274 -1.0961 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 3.8264 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9682 3.6592 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 4.7834 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9027 -1.4179 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -1.7968 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3542 -1.4962 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4807 -0.2292 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7532 0.1499 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4059 -2.0572 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7492 -1.1623 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4651 -0.2405 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 12 2 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 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 16 2 0 0 0 0
9 17 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 31 1 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
17 23 2 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
4.2 InChl
InChI=1S/C24H20O4/c1-3-27-19-13-14-20-21(15-19)28-24(25)23(17-9-11-18(26-2)12-10-17)22(20)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3
4.3 InChlKey
WIHAIXDXQZXLKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C4=CC=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
