3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
2.0817 -2.2027 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2277 -0.5446 0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4794 -2.4343 0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 2.8571 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5695 -0.3199 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 1.0619 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 -0.6361 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1285 0.7456 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6015 -1.2193 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 1.6452 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 -0.8601 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5158 1.9035 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 1.3610 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 -0.0179 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -1.4779 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 1.2857 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9795 2.2758 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 -0.9355 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5300 0.4433 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2129 -2.9305 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 2.9806 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 -2.5563 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 2.3573 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5753 2.1723 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6071 2.0447 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 3.3266 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2256 -1.5891 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5304 0.8630 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1571 -1.5030 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1870 -2.7305 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 -2.6782 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 -3.9976 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 29 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-1-methoxy-3-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O4/c1-8-7-11-12(16(20-2)13(8)17)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3
4.3 InChlKey
WCRMDMYSQWZTSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1O)OC)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 |
| 白花蛇舌草 |
all - grass of Spreading Hedyotis |
Herba Hedyotis Diffusae |
7. 相关靶点
8. 相关疾病
