3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-0.1192 -1.9299 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 1.8915 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4930 1.1104 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 2.1294 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 0.0326 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 0.2664 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 -1.3417 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9898 -1.1213 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3816 0.9157 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8492 0.5576 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 1.0230 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2291 -1.7584 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4586 -2.1986 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 0.3808 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9457 -0.3035 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 -1.0071 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 -1.6789 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 2.6404 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7215 0.3917 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0766 2.1048 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2861 -2.8394 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3182 -3.2717 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 0.0892 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 -1.5669 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6071 -2.3466 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 2.4315 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 2.4097 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 3.7040 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 -0.2865 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8107 -0.1236 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5308 1.1279 0.0068 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 10 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 9 2 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
10 15 2 0 0 0 0
11 14 2 0 0 0 0
11 20 1 0 0 0 0
12 16 2 0 0 0 0
12 21 1 0 0 0 0
13 17 2 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7-dimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C15H12O4/c1-17-9-6-7-11-10(8-9)15(16)14-12(18-2)4-3-5-13(14)19-11/h3-8H,1-2H3
4.3 InChlKey
BFDXHXPAVMQXHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)OC3=C(C2=O)C(=CC=C3)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 远志 |
Thinleaf Milkwort Equivalent plant: Polygala sibir |
Polygala tenuifolia |
7. 相关靶点
8. 相关疾病
