3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
2.1143 0.5232 0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -0.6788 -1.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 1.0574 -3.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 2.5706 -1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 -0.5932 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 -0.1967 -1.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9876 2.2934 -0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 -2.7353 -0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1152 -0.7997 2.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 -0.3068 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0664 -0.3593 1.0036 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7248 0.2343 -1.3336 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9679 0.4084 -2.2070 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0364 1.2278 -1.4812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3235 0.6465 -0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8637 0.9254 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8830 -1.6088 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0921 0.9808 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1116 -1.5594 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 -0.2544 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 2.1077 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 -2.8604 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7838 2.1920 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -2.7339 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 3.3140 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 3.3562 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -4.0308 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 -3.9673 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 4.5582 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3483 -1.2126 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0606 -2.4984 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -1.3117 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 -0.4272 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 1.2067 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 -0.5757 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9443 1.2651 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 1.3425 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 2.0885 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 -1.5374 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 -2.9300 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4087 1.1624 -3.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3033 3.0712 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 4.2942 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6989 -4.9913 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 -4.8836 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 5.2790 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 4.3402 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 5.0265 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3096 1.4178 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3358 -1.8285 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4028 -3.1654 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3295 -2.9865 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9760 -2.2955 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 20 2 0 0 0 0
7 23 1 0 0 0 0
7 49 1 0 0 0 0
8 24 1 0 0 0 0
8 50 1 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 27 2 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
24 28 2 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate
4.2 InChl
InChI=1S/C22H22O9/c1-8-6-11-14(21-19(28)18(27)20(29)22(31-21)30-9(2)23)10-4-3-5-12(24)15(10)17(26)16(11)13(25)7-8/h3-7,14,18-22,24-25,27-29H,1-2H3/t14-,18-,19-,20-,21+,22-/m1/s1
4.3 InChlKey
ANCSMTDJGPZSRP-VPLRVPSLSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)O)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
7. 相关靶点
8. 相关疾病
