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
3.0602 0.6036 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 0.1648 -1.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 -2.8578 -0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 -1.4917 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 -2.5447 -1.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 2.2086 2.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 1.7796 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3455 2.7537 -1.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 -1.4300 -0.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 -3.0453 -0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5749 -1.0256 1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1174 -2.0597 0.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8498 -0.9387 0.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1297 -1.4966 -0.9766 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8590 0.1004 1.3131 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2532 -0.4063 -0.3604 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5732 1.2879 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 1.1618 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 0.9057 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0655 2.4772 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5642 1.9530 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2291 -0.4707 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 -0.6355 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2184 3.5284 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0952 3.2676 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3670 0.5015 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 -1.9051 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 0.3683 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2785 -0.8975 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5345 -2.0317 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2781 0.1747 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 -2.7274 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5750 -0.4665 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 -1.1100 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -0.3390 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 -0.8329 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1882 0.9777 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2021 1.8040 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5492 -2.2955 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9450 -1.9014 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -2.8942 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 2.9580 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 4.5568 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7467 4.0937 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2259 1.2845 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9930 -3.0156 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 3.7152 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 -2.8381 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2928 -0.1138 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3729 0.8289 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8315 0.6883 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 13 1 0 0 0 0
4 40 1 0 0 0 0
5 14 1 0 0 0 0
5 41 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 20 1 0 0 0 0
8 47 1 0 0 0 0
9 22 2 0 0 0 0
10 27 1 0 0 0 0
10 48 1 0 0 0 0
11 29 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 30 2 0 0 0 0
30 46 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,8-dihydroxy-6-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
4.2 InChl
InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-10-3-2-8(22)19(14(10)16(13)25)31-20-18(27)17(26)15(24)12(6-21)30-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20+/m1/s1
4.3 InChlKey
VIUYJOIABSSSIN-DPZUNCSASA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC3=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)O
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
