3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.2547 1.5886 0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 -2.3595 -0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 -0.7855 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 1.9374 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1297 -2.4566 -0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 -1.1986 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9879 1.5487 0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0723 -0.4328 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 -0.5352 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 0.9407 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 0.8441 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 -1.2478 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 -1.0207 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 1.7334 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -0.2235 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 -1.2246 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 1.1509 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 1.5406 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 -0.5233 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 0.8566 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 -3.1812 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6002 -0.6420 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 3.3319 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5425 -1.7060 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5824 2.0642 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9380 2.7947 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 -2.2994 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 2.6162 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 -2.9332 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 -3.0722 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 -4.2229 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 -0.5295 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2689 0.2076 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2120 -1.5469 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2461 3.8025 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7779 3.5253 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7195 3.7927 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7322 -0.8905 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8502 -2.4304 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4887 -2.2110 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 2.7790 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5050 2.5826 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8300 1.2519 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 12 2 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 14 2 0 0 0 0
11 18 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2,3,6,7-pentamethoxyxanthen-9-one
4.2 InChl
InChI=1S/C18H18O7/c1-20-11-6-9-10(7-12(11)21-2)25-13-8-14(22-3)17(23-4)18(24-5)15(13)16(9)19/h6-8H,1-5H3
4.3 InChlKey
OKLAFTHMEWJCKB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)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
