3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.1635 0.8661 -0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 -2.4592 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2974 2.4284 -0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 -2.2299 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 -2.9873 0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2664 -0.1411 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4171 1.5850 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6585 -0.7299 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 0.5663 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0724 -0.1677 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 -1.4591 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 -1.8296 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0337 -0.9760 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4728 0.2910 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 1.6269 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 1.3853 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9214 0.0864 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 0.3363 -1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 0.6810 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 0.7708 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4145 1.1157 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 1.1607 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 -3.0160 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 3.0962 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6881 2.6392 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 0.0468 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5486 0.6519 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0495 0.8034 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 1.4181 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 -2.8813 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4176 -1.0940 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 -2.2894 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2149 -3.4675 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 -3.8124 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2848 2.4034 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4322 3.8947 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9033 3.5417 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7521 1.5515 -0.9079 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 16 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 12 2 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3
4.3 InChlKey
QXSBUADZOSXXPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)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
