3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
2.0311 2.2606 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 0.8010 -0.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 2.2610 -0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 -3.0679 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 2.4363 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6898 0.2487 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6428 -1.1438 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 0.3374 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 -1.0552 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5570 1.0402 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 -1.8466 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 0.9028 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 -1.8823 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -1.2265 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1086 0.1630 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 1.0759 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 -1.7093 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 -2.0324 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2731 0.4201 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 -0.9695 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 2.9865 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8045 -2.9668 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2009 -2.7917 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 -1.7540 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -3.1064 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 -1.8680 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2061 0.9775 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2784 -1.4779 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1564 1.7503 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0965 2.8771 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 2.6525 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9356 4.0446 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 2.7446 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 29 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
12 15 2 0 0 0 0
13 14 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3
4.3 InChlKey
NYRXUBDGDSRBGB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=CC=C3O
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 |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
| 小接筋草 |
Selago-like Climbing Fern |
Huperzia selago [Syn. Lycopodium selago ] |
| 萱草根 |
Hemerocallis Radix |
- |
7. 相关靶点
8. 相关疾病
