3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-2.0875 -0.3539 -0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 -0.8780 1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0302 -3.9065 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 -2.3755 -1.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 -3.5985 1.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4770 0.9380 -0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 1.4492 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 -2.4691 1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 -2.8216 0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 2.3086 -1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6240 0.9744 -1.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2687 4.6552 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 -3.0441 -0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8698 -1.8876 -0.8177 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0779 -2.5363 0.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9163 -0.7945 -1.3060 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2425 -1.3884 0.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6728 0.4214 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 -0.3694 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 0.9143 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 -1.2919 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 -0.7151 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 0.6313 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1811 1.8976 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3023 -1.5011 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 1.2017 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6456 2.5538 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 2.1679 1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4664 -0.9285 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 0.4202 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6831 3.4806 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7916 3.0948 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2561 3.7511 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 -3.6499 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5796 -1.4921 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5852 -2.2232 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2822 -1.1685 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6121 -1.7683 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3127 0.1618 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9744 1.2041 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -3.4022 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0109 -2.7279 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 -3.8868 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 1.7216 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 2.2522 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 1.6743 2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3582 -1.5392 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 3.9923 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 3.3025 2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -3.1084 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5593 2.8518 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3163 0.2923 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 5.0106 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 44 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 27 1 0 0 0 0
10 51 1 0 0 0 0
11 30 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 14 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 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
28 46 1 0 0 0 0
29 30 2 0 0 0 0
29 47 1 0 0 0 0
31 33 2 0 0 0 0
31 48 1 0 0 0 0
32 33 1 0 0 0 0
32 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(24)5-12(14)31-19(20)9-2-1-7(23)3-10(9)25/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
4.3 InChlKey
FHFOMZFUWNHILS-QSOFNFLRSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)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
