3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.2274 0.5138 -0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2308 -0.2436 0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1511 2.2879 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6195 -2.4250 -0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4257 2.6404 0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1774 -3.3062 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 0.2939 1.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5217 0.8396 -0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 -1.0049 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 0.2759 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -0.5693 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0490 -1.1877 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 1.3844 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 -2.1557 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 -0.0773 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 1.2061 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 -0.2002 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 -1.8471 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 -0.1245 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 0.0751 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 0.2242 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 0.4238 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 0.4983 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7675 -0.4180 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6412 2.8971 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 -0.0011 2.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3649 -2.6749 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 -0.3468 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 0.0220 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8556 0.6350 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 -3.1119 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1462 3.2749 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3511 -1.3134 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8505 -0.5412 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5653 0.4612 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 3.2344 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2419 3.7661 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2761 2.1986 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7376 0.9927 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3817 -1.0372 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 0.7196 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4821 0.1026 3.7754 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 15 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 14 2 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3
4.3 InChlKey
CSDGLNFYKPCMSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)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
