3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 34 0 1 0 0 0 0 0999 V2000
-1.5708 -1.7922 0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4415 -0.7864 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 -0.1614 1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6563 -2.3713 0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9294 -0.6121 -0.3803 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9921 0.4143 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 -0.3177 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 -0.1598 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 -0.2882 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8742 -1.5640 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 -0.5765 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9787 1.7533 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 -0.0136 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 0.5503 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 2.4993 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3025 1.9012 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 -0.5975 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 0.8401 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2431 -0.3351 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 1.1025 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5546 0.5148 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 -0.6631 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 2.2193 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1952 0.0848 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1613 3.5527 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 2.4975 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 -1.2699 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 1.3261 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 -0.7937 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 1.7673 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5927 0.7196 0.7594 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 5 1 0 0 0 0
2 11 1 0 0 0 0
3 7 2 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4'-phenylspiro[2-benzofuran-3,2'-furan]-1,3'-dione
4.2 InChl
InChI=1S/C17H10O4/c18-15-13(11-6-2-1-3-7-11)10-20-17(15)14-9-5-4-8-12(14)16(19)21-17/h1-10H
4.3 InChlKey
ZFKJVJIDPQDDFY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=COC3(C2=O)C4=CC=CC=C4C(=O)O3
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
