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
-0.5837 0.0194 -0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 2.1749 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 1.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 2.0119 0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0208 -3.7695 0.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7284 0.2092 -0.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 -0.1925 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 -1.4613 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2627 -1.0772 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6949 -0.7367 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 0.9304 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5998 -2.6279 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1535 -2.3467 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8790 -1.6176 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 0.7786 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 0.4903 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7028 -0.4927 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 -1.6401 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 0.8119 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -0.0927 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9383 -1.3186 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 2.8808 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4271 2.2661 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 3.1061 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 -0.1709 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5106 -3.2009 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3307 -2.5989 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 1.2057 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7804 -0.6141 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2585 -2.5953 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 -2.0254 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 3.8499 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 3.0513 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1532 2.3302 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 3.1478 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 2.5291 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0196 1.4692 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 3.3182 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6015 2.8937 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3444 3.9876 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5644 -1.2577 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2599 0.3220 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5944 0.1441 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 12 2 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 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
2-(3,4-dimethoxyphenyl)-7,8-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O6/c1-21-14-7-5-11(9-17(14)23-3)16-10-13(20)12-6-8-15(22-2)19(24-4)18(12)25-16/h5-10H,1-4H3
4.3 InChlKey
ZRLWYUNKZNRQLO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)OC)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
