3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
0.4972 -0.6538 0.0761 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.8191 2.7530 -0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 -2.2100 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8636 -1.0553 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 0.9815 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4348 0.4104 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 -0.3866 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 0.0268 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 1.6698 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4383 1.9559 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 1.1677 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 -1.4945 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7051 0.5454 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 -0.8556 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0785 -1.2297 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5999 0.1129 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 0.1817 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 -1.2192 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5496 -0.7005 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 2.9915 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 2.1705 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3736 -2.5016 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3347 1.2293 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 -1.2675 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 0.2542 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7074 0.5878 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 -1.9073 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 3.5593 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 -3.0689 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0344 -1.6709 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 29 1 0 0 0 0
4 19 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 20 1 0 0 0 0
11 16 2 0 0 0 0
11 21 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 18 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
M CHG 1 1 1
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)chromenylium-3,7-diol
4.2 InChl
InChI=1S/C15H10O4/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15/h1-8H,(H2-,16,17,18)/p+1
4.3 InChlKey
ZGQPDIBIQDDUNF-UHFFFAOYSA-O
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C=C3C=CC(=CC3=[O+]2)O)O)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
