3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
4.0892 0.7031 0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9198 2.3375 0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 2.5325 0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -2.7798 -0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -2.0411 0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 0.4286 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 -0.9588 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0941 0.7087 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2461 -0.6786 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 1.3129 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0630 -1.5631 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 0.9887 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 -1.7859 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 0.1608 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 -1.2236 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 1.5359 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5275 -1.2388 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4986 0.9736 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6504 -0.4108 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7314 0.9983 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 -2.8681 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1338 2.6184 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6726 -2.3151 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3744 1.6159 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6442 -0.8460 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 2.8167 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 -1.4918 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 1.3918 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 1.7575 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8377 0.0949 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 15 1 0 0 0 0
5 27 1 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 21 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxy-2-methoxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C15H10O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h2-6,16,19H,1H3
4.3 InChlKey
JHNIAAKMKICMPB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)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 |
- |
| 海巴戟 |
Indianmulberry |
Morinda citrifolia |
7. 相关靶点
8. 相关疾病
