3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.4518 -1.7527 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 2.3294 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4424 0.8183 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2758 -1.9395 0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4442 2.3355 -0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2953 0.8942 -0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1826 -1.8780 -0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 0.3346 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7318 -1.0564 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 0.3504 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4289 1.1145 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6240 -1.0415 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 0.9724 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 0.2075 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9007 -1.8165 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 -1.1842 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 1.0040 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8050 -1.7865 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0947 0.2542 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0384 -1.1384 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 2.9171 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 1.1616 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8626 -2.3526 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9166 1.2527 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8431 -2.9014 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 2.0882 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7577 -2.8719 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 2.7330 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 2.5262 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1405 3.9966 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9433 1.6418 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1171 0.2649 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3111 1.8645 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 -2.8213 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 -2.9370 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1533 -1.4839 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 -2.9822 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8659 1.7462 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2842 1.9494 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1198 0.3621 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 11 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 34 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 15 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 20 2 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 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
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-1,2,3,7-tetramethoxyxanthen-9-one
4.2 InChl
InChI=1S/C17H16O7/c1-20-11-5-8-10(6-9(11)18)24-12-7-13(21-2)16(22-3)17(23-4)14(12)15(8)19/h5-7,18H,1-4H3
4.3 InChlKey
MLDGGHTUGFLZII-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)C3=C(C(=C(C=C3O2)OC)OC)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 |
| 远志 |
Thinleaf Milkwort Equivalent plant: Polygala sibir |
Polygala tenuifolia |
7. 相关靶点
8. 相关疾病
