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
3.0500 2.0864 0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9991 2.9019 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5119 2.4094 0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3128 -2.8474 -0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 -2.3485 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5626 -1.1217 0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 -0.7027 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0478 0.6709 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 0.2654 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2472 -1.1082 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 1.2052 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 -1.6425 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 -1.1963 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1366 1.5510 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 -0.3157 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 0.7589 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3361 -1.9882 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4348 1.0549 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 -0.1215 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 -1.4921 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 -0.8425 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 2.8232 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -2.2638 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 -3.0595 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2776 1.7424 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8633 0.2592 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6965 -0.1185 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 -1.7610 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 3.1476 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3625 -3.2580 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2504 2.5861 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 3.8893 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 2.6095 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9092 -1.6538 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 29 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 20 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 18 2 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
21 27 1 0 0 0 0
21 28 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
4. 国际命名与标识
4.1 IUPAC Name
1,6-dihydroxy-3-(hydroxymethyl)-8-methoxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3
4.3 InChlKey
SNBGJGNOQURXCI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)CO)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 |
| 甘遂 |
root of Gansui |
Radix Kansui |
| 枸骨叶 |
Folium Ilicis Cornutae |
- |
| 何首乌 |
Tuber Fleeceflower |
Polygonum multiflorum |
| 虎杖 |
rhizome of Gaint Knotweed |
Rhizoma Polygoni cuspidati |
| 牛西西 |
Patience Dock |
Rumex patientia |
| 夜交藤 |
Tuber Fleeceflower Stem |
Polygonum multiflorum |
7. 相关靶点
8. 相关疾病
