3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.2783 0.7404 0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 2.4619 0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 -2.2662 0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6870 -2.6644 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 -3.1081 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5529 1.2590 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5883 -0.8111 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0676 0.4806 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8278 0.0843 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 -1.0155 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1575 -0.3294 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3076 1.3787 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 1.5787 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 -1.9511 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 -1.6223 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 0.0882 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 -0.1197 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -0.2714 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 0.8418 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 0.1222 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4222 1.2355 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 0.8757 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5508 3.0121 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5228 2.5876 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -0.2263 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5813 -1.0141 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8341 0.7119 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 -0.8517 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 1.1282 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 -2.9428 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3709 -0.1597 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8102 1.8217 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 -3.4923 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2340 3.8413 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0779 2.2644 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6888 3.3973 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7367 1.7719 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
5 14 2 0 0 0 0
6 22 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 17 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 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
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methylchromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-8-11(22-2)7-12-13(14(8)19)15(20)16(21)17(23-12)9-3-5-10(18)6-4-9/h3-7,18-19,21H,1-2H3
4.3 InChlKey
JQBKXMWRQXJFAU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)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
