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
-2.5198 -0.1002 0.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 0.7142 -1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5822 -2.1198 -1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6959 -1.6258 1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2238 0.1014 -2.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2891 0.1989 3.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -0.9781 -1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 2.6154 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 -2.7865 -1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5098 -2.1247 1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 -1.0002 -0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5369 -1.4303 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7630 -0.5433 -1.3414 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6448 -0.3675 1.5361 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8962 0.4474 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1106 -0.8252 2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 1.5791 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 1.2189 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 2.1577 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -0.1552 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 -0.5219 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 2.8745 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 0.4168 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 1.7912 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 3.4566 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 3.8112 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -1.8213 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 0.0562 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0093 -1.2398 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1322 -2.1766 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4211 -1.6234 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 -0.2097 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 -2.3912 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 -1.4131 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 0.5691 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 1.3772 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 -1.7289 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9148 -1.0154 3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3310 -2.3942 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4282 -2.1240 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 0.3933 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 3.1874 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 0.3683 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6053 4.2057 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 4.8208 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2635 0.7771 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 -3.1852 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 -2.3972 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0980 -0.7678 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5132 -3.6105 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 -1.4942 2.2214 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 20 2 0 0 0 0
8 24 2 0 0 0 0
9 27 1 0 0 0 0
9 50 1 0 0 0 0
10 31 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 1 0 0 0 0
17 22 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1
4.3 InChlKey
KIZBWUUJNJEYCM-JNHRPPPUSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CO
4.5 lsomeric SMILES
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CO
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
