3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 1 0 0 0 0 0999 V2000
-2.0382 -0.7718 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 -0.6100 1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 3.0006 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2657 -2.4108 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 -2.6095 0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7294 1.0626 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7634 -0.3105 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8351 0.3334 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6824 -0.4872 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7555 0.9255 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 1.4859 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 1.7787 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 -1.1917 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 0.0864 0.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8570 -1.2465 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 1.5533 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 -0.7664 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -0.6074 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 0.7854 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 2.4989 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8313 1.0360 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 2.6364 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3232 -1.7655 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 -0.2942 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8582 -0.9072 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0205 -1.1818 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1412 1.2753 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 -0.0322 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 -2.9362 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 20 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-hydroxy-2-[(1R)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione
4.2 InChl
InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m1/s1
4.3 InChlKey
CKCXAMWUYPZVFL-ZCFIWIBFSA-N
4.4 Canonical SMILES
C[C@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)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
