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
2.8621 1.7695 -0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 2.2177 -0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1318 2.8386 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7607 -2.9982 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 -0.0857 -0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3028 0.5583 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 -0.8045 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 0.0244 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 -1.3385 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 1.0227 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 -1.8027 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 -1.2314 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 0.4515 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 1.4943 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9602 -0.2954 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 -2.2743 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 1.0645 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5527 -0.4845 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2621 -1.8444 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3791 -0.7511 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 2.4693 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1664 -2.2898 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 -3.3403 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4819 1.7875 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 -2.5767 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4728 -1.6736 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 -0.0017 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7593 -0.9340 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9850 3.3049 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8790 0.8776 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 2.1856 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 2.2733 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 3.5408 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 10 2 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 11 2 0 0 0 0
5 18 1 0 0 0 0
5 30 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 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
2,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O5/c1-7-5-9-12(11(18)6-7)15(20)13-8(14(9)19)3-4-10(17)16(13)21-2/h3-6,17-18H,1-2H3
4.3 InChlKey
OCZOZMSHTPWVFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3OC)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
7. 相关靶点
8. 相关疾病
