3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
0.0681 -0.6796 1.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1311 -2.6912 2.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9074 2.6214 -0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5714 3.1224 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 -0.1860 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 -1.4870 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 0.5706 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 0.7058 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -2.5480 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 -2.0407 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -1.7366 -1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 1.6478 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 1.3655 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 0.1850 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 0.8614 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 -3.8691 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4597 -3.0612 -2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -4.1214 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 2.3365 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5671 2.1772 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 0.8736 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2623 1.6731 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 1.9494 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4759 2.3310 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 -0.9351 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 1.9627 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 1.2764 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 -0.6456 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 0.3652 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 -4.6838 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 -3.2721 -3.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 -5.1442 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0708 3.1733 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 2.6874 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 0.5617 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9673 1.7887 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 2.2202 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5598 3.4974 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 23 1 0 0 0 0
3 37 1 0 0 0 0
4 24 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 19 1 0 0 0 0
12 26 1 0 0 0 0
13 20 1 0 0 0 0
13 27 1 0 0 0 0
14 21 2 0 0 0 0
14 28 1 0 0 0 0
15 22 2 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
4.2 InChl
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
4.3 InChlKey
KJFMBFZCATUALV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=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
