3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.2659 0.7471 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 0.2931 -0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 -1.9826 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5504 2.7739 -0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 -3.0021 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0188 0.6674 0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6999 0.3819 -2.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 0.4280 2.4422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2398 -0.6691 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 0.5838 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 -0.3861 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -0.1160 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 -0.7752 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 -1.8727 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0649 -1.6450 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 1.7403 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 0.3833 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 1.6383 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6013 0.0281 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 0.0043 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 0.2672 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9709 0.2911 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 0.4106 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4446 0.2690 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8931 -0.4584 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -2.5140 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 2.7187 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 -0.0639 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1438 -0.1048 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6229 -2.7076 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4879 2.5227 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1592 -0.6192 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5206 0.2301 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2248 1.1724 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6251 0.6065 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 0.3125 3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7334 -1.0977 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7447 -1.0359 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9232 -0.0924 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 14 2 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 21 1 0 0 0 0
7 35 1 0 0 0 0
8 22 1 0 0 0 0
8 36 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O8/c1-23-16-9(19)3-7(4-10(16)20)12-5-8(18)14-13(25-12)6-11(21)17(24-2)15(14)22/h3-6,19-22H,1-2H3
4.3 InChlKey
KPONYCCDEVQZMR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)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
