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
-0.4317 -1.6408 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 1.6536 0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -3.0944 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 3.1071 0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 2.0015 -1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1727 0.1383 0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4511 -1.9609 -1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1182 -0.1886 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6087 0.3042 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5915 -0.2915 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 -0.6399 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 0.6526 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 -0.4368 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9280 -1.8223 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0823 0.4272 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 1.8352 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 0.6952 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 -1.3721 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5328 -0.6858 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 1.3712 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9838 0.8922 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2805 -1.1753 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8227 -0.0431 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 -0.9657 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3275 1.2147 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9163 0.0241 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9628 1.4282 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5103 -2.2558 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8914 -1.4120 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 2.2462 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 -1.9097 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9858 1.9329 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 -3.6108 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4568 3.6235 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7751 2.5350 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5909 -0.6078 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 23 1 0 0 0 0
6 36 1 0 0 0 0
7 24 2 0 0 0 0
8 26 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
18 22 2 0 0 0 0
18 28 1 0 0 0 0
19 24 1 0 0 0 0
19 29 1 0 0 0 0
20 25 2 0 0 0 0
20 30 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
24 26 1 0 0 0 0
25 26 1 0 0 0 0
25 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(3,4-dihydroxyphenyl)-2,5-dihydroxyfuro[3,2-b]furan-6-yl]cyclohexa-3,5-diene-1,2-dione
4.2 InChl
InChI=1S/C18H10O8/c19-9-3-1-7(5-11(9)21)13-15-16(26-17(13)23)14(18(24)25-15)8-2-4-10(20)12(22)6-8/h1-6,19,21,23-24H
4.3 InChlKey
YBWFKFPRUHWKTM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(OC3=C2OC(=C3C4=CC(=O)C(=O)C=C4)O)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
