3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-0.4510 1.8151 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4725 -0.5721 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 1.8242 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1894 -2.2631 -0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 -2.2634 -0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 -0.8199 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 -0.2708 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7358 1.1265 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -0.9181 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1869 -0.1284 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1116 1.2400 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 -0.2845 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 -1.0460 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 1.8987 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 1.1028 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9217 -0.9375 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1977 0.6702 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8046 1.8436 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0980 -0.1920 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0398 1.1960 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 -3.0238 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4677 0.0025 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8568 2.9782 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9817 -2.0183 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8244 0.7855 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 0.6260 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7695 2.9257 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 1.8336 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 -4.0818 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 -2.7495 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 -2.8720 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3373 -0.6611 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5413 0.6887 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5189 0.5251 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 13 2 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8,11-dimethoxy-[1,3]dioxolo[4,5-b]xanthen-10-one
4.2 InChl
InChI=1S/C16H12O6/c1-18-8-3-4-10-9(5-8)14(17)13-11(22-10)6-12-15(16(13)19-2)21-7-20-12/h3-6H,7H2,1-2H3
4.3 InChlKey
UEZWFQTYRXZPPX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)OC3=CC4=C(C(=C3C2=O)OC)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
