3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 32 0 0 0 0 0 0 0999 V2000
0.7322 1.2393 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7444 -2.0860 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5643 1.2203 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7003 0.5299 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -1.0079 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 0.2046 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 -0.7239 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 0.3716 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 -2.2557 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9788 0.6711 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3008 -0.8234 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 -1.4770 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2008 1.6083 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 1.3683 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 -0.7647 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 -0.7996 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 0.5966 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5955 1.6548 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3398 0.4735 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0411 -2.8621 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0593 -2.8451 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 -2.5625 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6373 2.5373 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 2.4519 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2752 -1.6845 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2149 -1.3841 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 2.6180 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2661 0.5469 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0536 -0.3763 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 29 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 18 2 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
14 24 1 0 0 0 0
15 19 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6H-[1]benzofuro[3,2-c]chromene-3,9-diol
4.2 InChl
InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2
4.3 InChlKey
WYIDBNAGSMCMET-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)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
