3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-3.0159 2.2085 0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0751 2.3373 0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4410 1.0112 0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4686 2.1848 0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3338 -3.1523 -0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 -1.7478 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3104 0.7687 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6914 0.1815 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 0.2460 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 -1.2132 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -1.1487 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 0.9620 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3648 -1.9293 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 0.8481 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0494 0.9740 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8519 -1.9413 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 -1.2731 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 -1.8154 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1111 0.1187 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2736 0.3057 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3086 -1.0859 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3400 -2.0683 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0670 2.9063 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 3.0399 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9976 1.2896 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0593 -2.0069 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 -3.0274 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 -2.9007 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1465 -3.1454 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9293 -1.8784 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9356 -1.8037 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1467 1.7194 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3455 2.6312 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 2.9976 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 4.0862 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0547 2.7923 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 2.5515 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 3.9682 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 1.8894 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2403 0.3603 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 1.8600 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0087 -2.5313 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3907 -2.6434 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2517 -1.0703 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 19 1 0 0 0 0
7 32 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 28 1 0 0 0 0
20 21 2 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-1,6,7,8-tetramethoxy-3-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3
4.3 InChlKey
ZMDXTRSTKHTSCE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)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 |
| 化橘红 |
Pummelo Peel |
Exocarpium Citri grandis |
| 金钱苦叶草 |
Goldsaxifrage Herb |
Chrysosplenium grayanum |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
7. 相关靶点
8. 相关疾病
