3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
2.0210 -2.5200 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 -1.0209 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7931 2.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 -2.5620 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 0.8696 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 -0.5251 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 0.7405 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -0.6541 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 1.5534 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 -1.3378 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7555 1.6284 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 -1.1609 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 0.9907 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 -0.4009 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 1.3763 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 -1.4130 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 1.8182 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3106 -0.7754 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 0.6163 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 2.7147 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 -2.4994 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 2.4600 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8356 1.6082 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 2.8910 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8403 1.6033 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2230 -1.3647 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3487 1.1102 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 -2.9483 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 -1.9828 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 28 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 13 2 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 19 2 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2-dihydroxy-3-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C15H10O4/c1-7-6-10-11(15(19)12(7)16)14(18)9-5-3-2-4-8(9)13(10)17/h2-6,16,19H,1H3
4.3 InChlKey
QPAGCTACMMYJIO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1O)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 |
| 巴戟天 |
Morindae Officilis Radix |
- |
7. 相关靶点
8. 相关疾病
