3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
3.8808 -0.7052 0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 1.5125 0.5898 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2056 0.1988 -2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6174 -1.4800 0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5561 2.3856 -0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 -3.4638 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9875 1.0210 -1.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 0.4793 3.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 0.2595 1.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7991 -2.5178 0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5458 -0.6245 -0.6924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3840 0.1117 -0.8896 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1302 -1.3262 -0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4489 1.0869 -0.1650 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6295 -1.6640 -0.4637 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9921 0.6234 -0.2182 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3326 -3.0383 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 1.2575 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 1.2625 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 0.9929 1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 1.0019 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 0.7370 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 0.7319 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 0.4678 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 0.4786 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3320 0.7484 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 0.1872 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9687 -1.0394 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3568 1.1371 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3338 -1.3163 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7219 0.8602 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2105 -0.3664 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4201 0.4083 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6706 -2.0357 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7550 1.1685 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 -1.6322 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 0.6631 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0690 -3.7763 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3091 -3.0123 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8356 -0.4158 -2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5716 -1.2934 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4905 2.6506 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8964 -4.3409 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 1.4848 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 0.9898 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 0.7758 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 0.2912 3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 -1.7850 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9966 2.1013 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3939 1.6097 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0515 -3.0462 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9950 0.1456 -1.0812 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 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 47 1 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 32 1 0 0 0 0
11 52 1 0 0 0 0
12 13 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 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 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 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 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 32 2 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-10(17(16)26)8-1-2-11(23)12(24)3-8/h1-5,7,15,18-25,27-29H,6H2/t15-,18+,19?,20-,21-/m1/s1
4.3 InChlKey
WJHSRFQBVYHKKL-XDIOVFCWSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H](C([C@H]([C@H](O4)CO)O)O)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
