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
0.0021 0.9599 1.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 -2.4311 -0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0091 3.0945 2.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6979 -2.8198 -0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7134 -2.7945 -0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 0.3357 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 1.5319 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 -0.5027 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 -0.4956 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 2.6874 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1756 -1.8169 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1858 -1.8105 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 2.3307 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 1.6085 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 0.0142 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 0.0284 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 3.9515 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 -2.5918 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 -2.5793 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0091 2.8732 -2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6759 -0.7614 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6806 -0.7411 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 4.0369 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 -2.0638 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5890 -2.0445 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 0.7137 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 1.0314 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 1.0464 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 4.8472 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 -3.6098 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 -3.5985 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 2.9586 -3.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6456 -0.3400 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 -0.3081 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 5.0109 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -3.6943 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4846 -2.2660 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 13 2 0 0 0 0
4 24 1 0 0 0 0
4 36 1 0 0 0 0
5 25 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 21 2 0 0 0 0
15 27 1 0 0 0 0
16 22 2 0 0 0 0
16 28 1 0 0 0 0
17 23 1 0 0 0 0
17 29 1 0 0 0 0
18 24 2 0 0 0 0
18 30 1 0 0 0 0
19 25 2 0 0 0 0
19 31 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 24 1 0 0 0 0
21 33 1 0 0 0 0
22 25 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
4.2 InChl
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
4.3 InChlKey
GNBHRKFJIUUOQI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)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
