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
3.6848 0.2701 -0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 -1.6855 0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9014 0.9351 2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6775 2.3429 -0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 -1.8363 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 2.5319 -1.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2486 0.1647 1.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 -2.2679 -2.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 -1.2518 -1.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7250 1.2792 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1234 0.2246 0.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9272 1.1462 -0.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1753 -0.9742 0.8788 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4459 1.4779 -0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7365 -0.5261 0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2362 2.2713 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 -1.4734 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8159 -0.7585 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 -1.9727 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 -0.5439 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 -1.0425 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 -1.7593 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -0.8064 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2806 -0.0159 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 0.3962 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7056 0.3245 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6218 -0.0911 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1402 1.0615 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9723 0.2300 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4908 1.3826 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4068 0.9668 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1685 -0.1073 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3109 0.6310 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 -1.5595 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0437 2.0683 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 0.0714 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 3.2245 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5617 1.6942 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0548 0.3152 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6061 2.0898 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5026 -2.1322 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 3.0330 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 -0.3802 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6169 -2.5287 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 0.9839 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7992 -2.0418 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 -0.6712 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 1.3977 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6815 -0.0978 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8166 1.9578 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8467 1.7906 -0.8819 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 42 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 22 1 0 0 0 0
8 46 1 0 0 0 0
9 23 2 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 19 2 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19-,20+,21-/m1/s1
4.3 InChlKey
ZCOLJUOHXJRHDI-TZSPXAHUSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)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
