3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-2.8120 -1.6898 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9075 1.6301 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3894 -2.5317 0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 2.4737 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1656 0.4031 -0.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5829 -0.5174 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8911 -0.2218 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3880 1.0810 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 0.1641 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 -1.1384 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0241 -1.3790 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2724 -0.4361 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 1.3214 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1440 0.6513 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2661 2.1692 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 0.3786 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.9511 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 -2.2267 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6216 0.4473 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2356 -0.7088 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7335 -2.0087 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 -2.2645 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 2.2417 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5733 0.2101 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 3.1928 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3114 2.8061 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 -3.2504 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8654 -0.4729 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0810 1.2727 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 -2.8634 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9922 -3.3459 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 -1.8746 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 -2.0786 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0251 -1.3828 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 3.3069 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2042 2.1343 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9575 1.8013 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9356 0.1860 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0649 1.0358 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8211 -0.7420 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 11 2 0 0 0 0
4 13 2 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 20 1 0 0 0 0
6 34 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
12 14 2 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 20 2 0 0 0 0
17 26 1 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 30 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
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-1,5-dimethoxy-6-(methoxymethyl)anthracene-9,10-dione
4.2 InChl
InChI=1S/C18H16O6/c1-22-8-9-4-5-10-13(17(9)23-2)15(20)11-6-7-12(19)18(24-3)14(11)16(10)21/h4-7,19H,8H2,1-3H3
4.3 InChlKey
HEVJQUHAJKODII-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)OC
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
