3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 50 0 0 0 0 0 0 0999 V2000
1.0886 -0.1628 2.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 0.0699 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 -0.2703 3.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1046 4.7453 -0.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 -4.6393 -1.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 1.3926 -2.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1125 -1.2790 1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2977 0.0492 -0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2802 -0.0534 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 -0.0110 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 1.2276 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 -1.2825 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -0.0895 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 1.2105 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1398 -1.1441 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 -0.1863 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6267 0.0892 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 2.4578 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -2.5797 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 -0.0731 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 0.0275 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 0.1084 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 2.3898 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8210 -2.2689 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 3.6335 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 -3.7018 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 3.5995 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -3.5463 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9375 0.6969 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2317 -0.5745 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3773 0.4523 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5514 -0.2875 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 0.1453 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7891 2.5152 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 -2.7311 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 -0.1116 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3877 0.1577 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 2.3562 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 -2.1474 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0132 4.5726 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9753 -4.6915 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1416 0.8302 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4854 -0.6396 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8332 4.5363 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6501 -5.4397 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 2 0 0 0 0
4 27 1 0 0 0 0
4 44 1 0 0 0 0
5 28 1 0 0 0 0
5 45 1 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 21 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
17 22 2 0 0 0 0
17 33 1 0 0 0 0
18 25 2 0 0 0 0
18 34 1 0 0 0 0
19 26 2 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 27 2 0 0 0 0
23 38 1 0 0 0 0
24 28 2 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
25 40 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
31 42 1 0 0 0 0
32 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pyrrole-2,5-dione
4.2 InChl
InChI=1S/C24H13NO7/c26-13-2-5-17-19(10-13)31-20-11-14(27)3-6-18(20)24(17)16-4-1-12(9-15(16)23(30)32-24)25-21(28)7-8-22(25)29/h1-11,26-27H
4.3 InChlKey
AYDAHOIUHVUJHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1N3C(=O)C=CC3=O)C(=O)OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)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
