3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 0 0 0 0 0 0999 V2000
5.2078 -0.0572 0.7640 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2083 -0.0549 0.7620 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 0.9658 1.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 -2.4245 -0.6085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 3.1003 2.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6897 -2.8254 -0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6907 -2.8243 -0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.3420 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 1.5384 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 -0.4931 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2590 -0.4925 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 2.6937 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 -1.8074 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 -1.8071 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 2.3366 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 1.6155 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 0.0269 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 0.0281 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 3.9581 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 -2.5792 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 -2.5788 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6779 -0.7456 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6786 -0.7443 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 2.8804 -2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 -2.0482 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5836 -2.0473 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 4.0439 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 0.7209 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 1.0471 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 1.0485 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 4.8535 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2516 -3.5972 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 -3.5978 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 2.9662 -3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 5.0180 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4211 -3.6956 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 -2.3059 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 2 0 0 0 0
6 25 1 0 0 0 0
6 36 1 0 0 0 0
7 26 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 20 2 0 0 0 0
14 21 2 0 0 0 0
16 24 1 0 0 0 0
16 28 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
19 27 1 0 0 0 0
19 31 1 0 0 0 0
20 25 1 0 0 0 0
20 32 1 0 0 0 0
21 26 1 0 0 0 0
21 33 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 34 1 0 0 0 0
27 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
4.2 InChl
InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H
4.3 InChlKey
VFNKZQNIXUFLBC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=CC(=C(C=C35)Cl)O)O)Cl
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
