3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
0.8949 0.4844 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 -2.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 2.5335 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2876 1.2948 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 -0.7727 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 0.5024 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -0.8580 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 -1.7305 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 -0.9820 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 1.6313 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 1.4471 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0092 0.1535 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7211 -1.3060 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 -0.4370 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1387 -0.9018 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3495 -0.0627 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6580 -0.4864 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4509 0.6860 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5704 1.7427 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 -1.9771 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6262 2.6245 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0893 0.0267 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 -2.3775 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7022 0.6354 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3132 -1.9760 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0059 -1.5100 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5291 0.7526 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1952 2.2288 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6908 2.8161 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 2 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 3 0 0 0
9 12 2 0 0 0 0
9 20 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 12 1 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 15 2 3 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
18 27 1 0 0 0 0
19 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(furan-2-yl)prop-2-enylidene]-6-hydroxy-1-benzofuran-3-one
4.2 InChl
InChI=1S/C15H10O4/c16-10-6-7-12-14(9-10)19-13(15(12)17)5-1-3-11-4-2-8-18-11/h1-9,16H
4.3 InChlKey
UWPJFGPAYRLAJH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)C=CC=C2C(=O)C3=C(O2)C=C(C=C3)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
