3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
2.8178 -1.0865 0.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 1.0145 1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4456 0.5639 -0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 -2.1599 -1.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0017 2.2088 -0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -3.7360 0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0258 3.4822 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 3.9889 -0.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7045 -2.4699 0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 2.1515 -0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1253 0.0830 -0.6408 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0710 -1.3896 -0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1174 0.9141 0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6288 -1.9021 -0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7348 0.2620 0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5363 -3.3350 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 1.0479 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0788 2.2568 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 -0.1357 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1523 -0.1486 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 1.0758 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4403 2.2742 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 -1.4074 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 1.1038 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 3.5345 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 -1.3793 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 -0.1678 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4325 -2.5776 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7204 -0.1548 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 -2.5601 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4367 -1.3513 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 0.1966 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5160 -1.5136 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 1.0652 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2065 -1.8788 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 0.2827 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 -4.0235 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8842 -3.4000 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6132 0.4923 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 -2.0676 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 2.0977 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3429 -1.0889 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -4.6477 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 4.3038 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 3.4252 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9547 -3.5332 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2462 0.7734 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9683 3.3793 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3540 -3.4903 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4969 -1.3405 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 4.8251 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 13 1 0 0 0 0
5 41 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 23 2 0 0 0 0
10 24 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C21H20O10/c22-6-11-12(30-21-20(29)19(28)18(27)13(7-23)31-21)5-10-14(17(11)26)16(25)9-4-2-1-3-8(9)15(10)24/h1-5,13,18-23,26-29H,6-7H2/t13-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
HJEFZICGRGZBDD-PTKNJCLRSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
