3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
0.1988 -1.7780 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9092 2.2338 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6034 0.9315 -0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 2.2851 -0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 -1.8261 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 -2.0277 0.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 0.2760 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 0.3323 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -1.1051 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9623 -1.0521 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 1.0713 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 0.8896 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 1.0018 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 -1.7735 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5513 -1.8796 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 0.2756 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 -1.1094 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 0.1107 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8059 -1.2713 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9634 3.0230 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1880 1.3919 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2630 2.0804 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 -2.8531 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 -2.9566 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8880 0.5790 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 -2.7673 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 4.0753 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9248 2.8749 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1465 2.7749 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6778 -2.9603 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1338 1.8854 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5301 2.1157 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3917 0.5523 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 19 1 0 0 0 0
6 30 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
15 19 2 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6-dihydroxy-1,7-dimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C15H12O6/c1-19-11-5-8-10(6-9(11)17)21-13-4-7(16)3-12(20-2)14(13)15(8)18/h3-6,16-17H,1-2H3
4.3 InChlKey
TZVWXRWZFWCCDO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C3=CC(=C(C=C3O2)O)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黄海棠 |
Giant StJohn’swort |
Hypericum ascyron |
7. 相关靶点
8. 相关疾病
