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
0.6134 0.2144 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1735 2.6400 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 -3.1774 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9464 2.3685 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 0.8501 -2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 1.4271 0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 -0.9889 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 0.2688 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2860 -1.1347 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5039 -1.9736 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 1.4162 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9440 -1.1617 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9578 -1.6151 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 -0.8140 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 1.2689 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7297 -0.0071 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8047 -0.3587 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -0.5343 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 0.3986 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 0.2232 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 0.6897 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 -2.1434 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 -2.6885 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8113 -0.1061 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3908 -0.5825 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -0.8925 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2855 0.4423 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2082 2.5225 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 2.0819 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 1.3549 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8704 1.5271 1.4235 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 11 1 0 0 0 0
2 28 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
4.2 InChl
InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6-
4.3 InChlKey
PNIFOHGQPKXLJE-SDQBBNPISA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O
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
