3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.1689 1.7238 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7833 -0.7266 0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 -2.2868 0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9569 -1.0288 0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 -2.3537 0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5567 2.0200 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9046 1.7392 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 -0.3286 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 -0.4025 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 1.0568 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 0.9872 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 -1.1355 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4018 -0.9358 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 -1.0830 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 1.8421 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5498 -0.1459 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5238 1.7030 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 1.2404 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7698 -0.3623 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 1.0280 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 -1.1033 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5228 -1.4476 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 -2.1657 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 2.9226 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 2.7868 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 -2.4969 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2890 2.9520 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 1.1215 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5530 -0.2199 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7230 -1.8068 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 -1.5926 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8676 -2.1731 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6948 -0.5904 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4832 -1.9278 -0.8305 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 16 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 12 2 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 20 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
11 17 2 0 0 0 0
13 16 2 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
15 18 2 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 25 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
4. 国际命名与标识
4.1 IUPAC Name
1,3,6-trihydroxy-2,7-dimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C15H12O7/c1-20-10-3-6-9(4-7(10)16)22-11-5-8(17)15(21-2)14(19)12(11)13(6)18/h3-5,16-17,19H,1-2H3
4.3 InChlKey
MEDZADGBRDMLGM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)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 |
| 蝉翼藤 |
Cicadawingvine |
Securidaca inappendiculata |
| 干姜 |
Dried Ginger |
Rhizoma Zingiberis |
| 红花 |
Safflower |
Flos Carthami |
| 假黄花远志 |
Fasle Yellowflower Milkwort |
Polygala fallax [Syn. Polygala aureocauda ] |
7. 相关靶点
8. 相关疾病
