3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.8175 -1.7314 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 -2.5020 -0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 2.2002 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 2.6336 0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 -0.4199 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2439 0.4562 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 0.3643 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 -0.8538 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -0.9951 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 -1.2012 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6954 1.5028 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7289 1.2814 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 1.1845 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4848 -0.1448 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 -1.5133 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 0.7898 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2942 -0.5833 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 -3.1331 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 2.6653 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 2.5400 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 -2.5801 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 1.4783 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3209 -0.9365 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 3.0856 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3075 0.4193 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 -4.1608 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 -2.6127 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 -3.1578 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 3.4396 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 3.1020 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9531 1.8523 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 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 19 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,8-dimethoxydibenzofuran-1,7-diol
4.2 InChl
InChI=1S/C14H12O5/c1-17-10-6-7-11-8(15)4-3-5-9(11)19-13(7)14(18-2)12(10)16/h3-6,15-16H,1-2H3
4.3 InChlKey
VQWSIJRLYROCFW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)C3=C(C=CC=C3O2)O)OC)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
