3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 0 0 0 0 0 0999 V2000
2.9553 0.2286 1.8037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4352 0.1573 -2.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 0.2128 4.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 0.1155 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 4.8840 -2.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -4.4539 -2.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 -1.1414 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3300 1.8783 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 -1.8859 -1.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 -0.0237 -0.6552 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 0.1139 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7298 -0.0509 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 1.3933 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 -1.1045 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 -0.0282 2.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 1.3332 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 -1.0096 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3088 0.1494 3.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 -0.2100 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 2.6583 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -2.3542 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 -0.1589 3.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 -0.3448 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 2.5027 -2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 -2.1328 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 -0.3194 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 3.8255 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0178 -3.4734 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2597 3.7473 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 -3.3628 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 -0.5133 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5931 0.3816 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1302 -0.8681 -1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 0.8714 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6739 -1.0174 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 -0.2385 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 2.7490 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -2.4716 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 -0.1379 4.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 2.4346 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0543 -2.0461 -3.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 -0.4212 3.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 4.7920 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 -4.4262 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3851 0.1439 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9452 1.1530 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2424 -0.7448 -2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6818 -1.7549 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4252 4.6423 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 -5.2186 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 18 2 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 29 1 0 0 0 0
5 49 1 0 0 0 0
6 30 1 0 0 0 0
6 50 1 0 0 0 0
7 31 2 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 27 2 0 0 0 0
20 37 1 0 0 0 0
21 28 2 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 31 1 0 0 0 0
24 29 2 0 0 0 0
24 40 1 0 0 0 0
25 30 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
28 30 1 0 0 0 0
28 44 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 45 1 0 0 0 0
32 46 1 0 0 0 0
33 35 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
4.2 InChl
InChI=1S/C25H15NO9/c27-13-2-5-16-19(10-13)33-20-11-14(28)3-6-17(20)25(16)18-9-12(1-4-15(18)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-6,9-11,27-28H,7-8H2
4.3 InChlKey
VDABVNMGKGUPEY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1=O)OC(=O)C2=CC3=C(C=C2)C(=O)OC34C5=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
