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
0.4231 1.6167 0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 0.1879 0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 -1.7965 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 -2.3709 0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0706 0.6934 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 -2.9654 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 -0.1458 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1712 -0.7077 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 0.6657 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8830 1.1951 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -1.1798 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6180 -0.4973 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 -1.6157 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7270 1.1358 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 2.1932 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 0.5044 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 0.2332 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5432 -1.1399 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2098 1.8472 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 0.0379 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2519 2.1084 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 2.2130 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 3.2422 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 -1.8315 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9628 2.6304 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 -2.3983 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 -3.4105 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 0.9771 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6299 -0.2252 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1343 -0.7634 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8818 2.5654 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 2.5671 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 2.2957 -0.1619 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 16 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 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
1,8-dihydroxy-2,6-dimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
4.3 InChlKey
PUECEVJMPDNNHT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)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 |
| 橄榄 |
Cabbage |
Brassica oleracea var. capitata |
| 青叶胆 |
All - grass of Mile Swertia |
Herba Swertiae |
| 日本獐牙菜 |
Japanese Swertia |
Swertia japonica |
| 狭叶獐牙菜 |
Narrowleaf Swertia |
Swertia angustifolia |
7. 相关靶点
8. 相关疾病
