3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-0.7439 -2.1853 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 1.3744 -0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3424 -0.8186 0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1753 2.2328 -0.9341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 1.4745 -0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 0.3977 1.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4089 0.7934 1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4001 0.0433 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 -1.2357 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7078 0.6016 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 0.9838 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 -0.6738 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0078 -0.6511 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 0.3822 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 -1.5953 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4570 -0.4492 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 -1.8448 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8490 0.4685 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2570 0.0774 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 -0.7710 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6204 0.2806 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -0.5679 -1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1891 -0.0420 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 1.7243 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 -2.5793 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 -2.6802 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5617 0.3214 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3757 0.9228 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4266 -1.1809 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8372 -0.8188 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2505 0.1139 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 2.3716 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1244 1.7084 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 2.4093 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 2.0903 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 0.9332 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 14 2 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
15 25 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 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
23 31 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
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-7-(3-hydroxy-2-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
4.2 InChl
InChI=1S/C17H12O7/c1-21-16-8(3-2-4-10(16)18)9-6-22-11-5-12-17(24-7-23-12)15(20)13(11)14(9)19/h2-6,18,20H,7H2,1H3
4.3 InChlKey
OAYKQFMUHNRKTM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC=C1O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4
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
