3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
1.4153 -1.9894 -0.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0906 1.6340 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8006 -0.2075 -0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0116 0.3655 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5071 -0.7178 0.5702 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0558 -1.6358 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 0.5424 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9786 -0.4279 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7673 0.3678 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2283 -0.8932 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 -0.7769 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 0.1875 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6566 1.4405 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5875 -1.0887 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4767 -0.0192 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0113 1.2433 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 -0.5101 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 0.4544 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6887 0.1057 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6543 0.9282 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3836 0.9972 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3625 -1.2013 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5160 -2.5706 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -1.1936 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5816 -1.2570 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7015 0.4734 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 2.4275 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 -2.0705 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6491 2.1147 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9735 -0.7841 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 0.9361 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6746 1.3022 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3950 1.7106 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6703 0.5975 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9432 1.9962 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4705 1.1277 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1541 0.3653 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 2 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 18 2 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 16 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 19 1 0 0 0 0
18 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 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-9,15H,10H2,1-2H3
4.3 InChlKey
LMOKRNVSZDSWJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2COC3=C(C2=O)C=CC(=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
