3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.2726 -2.0459 2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -2.3815 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0136 1.7031 1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 -2.3668 -0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8101 2.8011 0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 -2.5236 -1.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4151 1.4083 -0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 -1.0323 1.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9132 -1.6951 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 -0.7575 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -0.3529 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 0.3597 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 -0.4227 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 -1.0636 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4021 0.9277 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 0.9947 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2426 1.2075 -2.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 1.6372 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4432 -1.1834 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 -0.4950 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 0.8555 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 1.6163 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -1.2048 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2877 2.2948 -2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1052 1.4963 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 0.7853 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0873 -0.5623 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1638 -0.3484 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9004 -2.1231 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3260 -2.5684 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 -0.3291 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 -1.3612 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 1.0071 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0421 -0.0781 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6248 2.6891 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 1.6701 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 0.5709 -3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 -1.6525 2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0054 2.9690 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3898 2.8894 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2653 1.8620 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2149 2.5474 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 -2.7864 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9527 -1.1121 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7392 2.6195 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9143 -2.8794 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3214 2.3371 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 16 1 0 0 0 0
3 45 1 0 0 0 0
4 19 2 0 0 0 0
5 22 2 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 26 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
17 24 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
23 27 2 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,6,8-tetrahydroxy-2-[(1S)-1-hydroxyhexyl]anthracene-9,10-dione
4.2 InChl
InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1
4.3 InChlKey
WGPOPPKSQRZUTP-LBPRGKRZSA-N
4.4 Canonical SMILES
CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O
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
