3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-0.9168 1.5396 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 -1.5775 -0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 -2.3586 -0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 0.5476 -0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5442 2.1837 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 -0.0771 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4803 -0.8321 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 1.2252 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8290 0.5141 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0551 -1.1893 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 -0.3179 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 2.2961 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4675 -1.8203 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 0.7561 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 0.8756 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 2.0606 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8116 -1.4528 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 -0.1075 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 -2.2656 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 3.3163 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2121 -2.8730 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 2.8994 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5842 -2.2158 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2176 0.1606 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2237 -2.2229 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 -1.8390 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 -3.3130 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -0.4016 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5147 2.2391 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
19 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
2,5-dihydroxy-1-methoxyxanthen-9-one
4.2 InChl
InChI=1S/C14H10O5/c1-18-14-9(16)5-6-10-11(14)12(17)7-3-2-4-8(15)13(7)19-10/h2-6,15-16H,1H3
4.3 InChlKey
AIXALMAGQFXNBO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC2=C1C(=O)C3=C(O2)C(=CC=C3)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
