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
1.7523 2.1489 0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 -2.3390 0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 0.6572 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7853 2.5051 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 -2.7549 -0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 0.3394 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0730 -1.0337 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3402 0.7795 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5755 -0.5937 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4728 0.8163 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 -0.0803 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9626 1.2962 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 -1.5505 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 -1.9300 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 -1.4506 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9435 0.4237 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 1.6759 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 -1.0706 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7195 1.1964 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 -0.1739 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8170 1.1389 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 -3.0011 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9956 1.3319 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5647 -0.3140 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2606 2.7491 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 -2.1342 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5531 1.8923 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9708 -0.5445 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 2.3390 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 -3.2417 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1779 1.2984 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4650 0.4051 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8535 2.0920 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 29 1 0 0 0 0
2 15 1 0 0 0 0
2 30 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 17 2 0 0 0 0
9 13 1 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3
4.3 InChlKey
OBAYLECORSQIQW-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC1=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 |
| 广金钱草 |
Wallich Madder |
Rubia wallichiana |
| 茜草 |
root of Tali Madder |
Radix Rubiae |
7. 相关靶点
8. 相关疾病
