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
3.0315 0.1089 0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1789 0.8602 -1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6460 -0.8282 -1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9477 -1.9289 1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 -0.5272 -2.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 -0.5784 3.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 3.5497 0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 -2.1526 -1.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 2.4681 0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6945 -2.9375 -0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3037 -1.0813 -0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2335 -0.8798 0.8964 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3556 -0.1292 -1.3468 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7808 -0.8837 1.3781 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9593 -0.1505 -0.7251 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6787 -0.5681 2.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 1.0066 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 2.2142 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 0.0572 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0142 -0.0726 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7551 1.2674 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 2.3478 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -1.0907 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1520 1.4182 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 -0.9399 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0738 0.2703 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 3.3654 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 -2.0203 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4003 0.4002 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 -1.8865 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2778 -0.6788 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 -2.1222 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7256 0.0678 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7686 0.8872 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 -1.8627 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 -1.1315 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0795 0.4252 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 -1.3086 3.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2235 -1.4377 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1012 -1.6594 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 0.0859 -3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 -1.0059 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 0.0774 2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 3.1588 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 4.2447 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 3.6090 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -2.9675 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7711 1.3303 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 4.1435 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3062 -0.5711 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2229 -3.6924 -0.4686 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 49 1 0 0 0 0
8 23 2 0 0 0 0
9 24 2 0 0 0 0
10 30 1 0 0 0 0
10 51 1 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 27 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 25 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,6-dihydroxy-2-methyl-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/c1-7-12(30-21-20(29)19(28)18(27)13(6-22)31-21)5-11-14(15(7)24)17(26)9-3-2-8(23)4-10(9)16(11)25/h2-5,13,18-24,27-29H,6H2,1H3/t13-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
VAYOQBYWKYSEQY-PTKNJCLRSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)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
