3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
0.5574 1.4779 0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 -0.6253 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4815 2.5006 0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0828 -0.2617 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3575 -0.7684 -0.5571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7098 -0.9214 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 0.1410 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3262 0.3059 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 -0.9730 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 0.0350 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -2.0638 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 0.4252 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -0.7183 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 1.4635 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 -1.9605 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 -0.1692 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 0.1396 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0849 -0.2691 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 0.0398 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7274 -0.1645 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4494 0.5961 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8517 0.3524 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6057 1.5642 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6752 -0.1458 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2003 -1.9453 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0565 -3.0403 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 1.4057 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5068 -2.8545 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 -0.2517 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0211 0.2999 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6616 -0.4281 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4144 0.1303 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 1.0444 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5095 1.2873 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6022 1.2682 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0698 2.0226 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7100 2.2789 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4969 0.8425 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7577 -0.2470 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3557 -0.9569 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 22 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 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 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-7-(2-oxopropoxy)chromen-2-one
4.2 InChl
InChI=1S/C19H16O5/c1-12(20)11-23-16-8-5-14-9-17(19(21)24-18(14)10-16)13-3-6-15(22-2)7-4-13/h3-10H,11H2,1-2H3
4.3 InChlKey
YWTDNJNDYLWQTB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)COC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=C(C=C3)OC
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
