3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
1.8235 2.2049 0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 2.4351 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 -2.8560 -0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6206 -2.1996 -0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 -0.1235 0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 0.3204 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1452 -1.0613 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2086 0.6371 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 -0.7446 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8527 1.2201 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -1.6444 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 0.8604 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2630 -1.9029 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 0.0181 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 -1.3606 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 1.4789 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 -1.2845 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6104 0.9368 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7827 -0.4420 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0671 0.5744 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 2.9333 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 -2.9801 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2207 2.5574 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 -2.3560 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 1.5905 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7835 -0.8616 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1735 1.6650 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -3.1170 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 2.7216 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 4.0006 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 2.6975 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 15 1 0 0 0 0
4 28 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 19 2 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 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
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde
4.2 InChl
InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3
4.3 InChlKey
IPDMWUNUULAXLU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=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 |
| 虎刺 |
Indian Damnacanthus |
Damnacanthus indicus |
| 杧果树皮 |
Mango Bark |
Mangifera indica |
| 土连翘 |
Tall Hymenodictyon |
Hymenodictyon excelsum |
7. 相关靶点
8. 相关疾病
