3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.9653 1.8221 -0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 -2.8723 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 2.2317 -0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3993 0.1308 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6178 -1.8785 0.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6250 0.1514 0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 -0.5388 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 0.7458 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 0.4376 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1517 -0.7612 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 -1.5988 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 0.9778 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 0.3621 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 -0.0787 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 -1.3641 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 1.6066 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 0.1183 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 0.5348 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6031 0.0475 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 0.4639 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 0.2203 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5747 -3.7153 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 3.0639 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0389 -0.0067 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3072 -0.1002 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 -2.1840 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 2.5429 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 -0.0194 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 0.7246 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1065 -0.1447 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0497 0.5991 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 -4.0364 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0029 -3.2093 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 -4.5997 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 3.2298 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 4.0291 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6246 2.6185 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1050 0.1980 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 0.7110 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9220 -1.0267 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0465 -1.0813 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1482 0.7082 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3787 -0.1222 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 10 2 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 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
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7,8-trimethoxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)13-10-25-19-16(17(13)20)14(22-2)9-15(23-3)18(19)24-4/h5-10H,1-4H3
4.3 InChlKey
KCISFICQVCMQEX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)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
