3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.3850 -1.1503 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 2.3357 -0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5051 1.4004 -0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 2.4903 -0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 -0.3689 1.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5695 -3.2860 0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 -1.0225 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4140 0.1808 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3621 -0.0067 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7480 -1.0341 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1578 1.2231 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 -0.2717 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 1.3961 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 0.2386 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -2.2017 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 -0.9304 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 -0.1954 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8614 -2.1482 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 -0.5996 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 -0.4468 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 -0.8511 -1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5510 -0.7746 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0116 2.9683 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7379 2.1550 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2925 0.8996 2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9545 -3.1516 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 -0.8879 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 0.0483 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 -0.6636 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2180 -1.1060 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 2.3341 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 3.2980 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 3.8591 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 3.1414 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 2.2834 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4968 1.6589 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5161 -3.0659 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2686 -0.9654 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 1.6388 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9454 1.2401 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 0.7922 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
14 16 2 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 20 1 0 0 0 0
17 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,5-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-12-6-9(4-5-11(12)20)17-18(24-3)16(21)15-13(23-2)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3
4.3 InChlKey
VGKWUQZAFRYZOU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)OC)OC)O
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
