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
-0.1379 0.4806 -0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 2.4591 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 -2.2260 0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 0.0094 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7055 -3.2201 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 0.4657 -0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 2.4062 0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1007 -0.9230 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4986 0.3137 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6714 -0.6296 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1168 -0.3391 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 -2.1044 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 -1.0338 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 -1.8720 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 1.4497 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 1.3433 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 0.1043 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 0.9098 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 -1.3118 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9711 1.1841 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 0.2103 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3672 -1.0375 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7780 3.2074 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9774 0.1538 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 -2.7359 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 2.4155 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 1.6802 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -2.2878 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -1.7986 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 -2.9370 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8770 -0.9192 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3927 4.0584 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 2.5930 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 3.5860 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3920 2.4383 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0099 0.4496 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6236 0.7036 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9545 -0.9226 0.9794 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 16 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 12 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 20 1 0 0 0 0
7 35 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 1 0 0 0 0
10 14 2 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 22 2 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 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 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-11-4-3-8(5-9(11)18)12-6-10(19)15-13(24-12)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3
4.3 InChlKey
GCKIPZDMMOATHU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)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
