3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
0.8036 -1.9240 -0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5708 -1.7352 2.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1438 -2.8579 2.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 -4.5155 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -3.2085 -3.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 0.7190 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 -1.6252 0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 3.0923 -0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 4.3071 -0.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9916 1.2597 0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 -1.7540 1.4988 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1537 -3.0090 1.5476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5999 -1.7448 0.2379 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8750 -3.2357 0.2191 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1089 -3.1719 -0.9506 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3588 -0.4411 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6027 -3.2862 -2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 0.7699 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 -0.4535 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 1.9627 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4597 0.7418 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 1.9545 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6311 3.2248 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4063 1.9078 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 3.1168 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 1.7378 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 2.3630 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 0.9521 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 2.2023 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9074 0.7914 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 1.4165 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5927 0.4430 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0658 -0.8879 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4381 -3.8887 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -2.5823 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 -2.4851 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 -3.9826 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 -2.4582 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1385 -4.2356 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 -2.5193 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 -2.0831 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 -5.1892 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5466 0.7348 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 -3.2778 -4.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4167 4.0323 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3968 -1.4375 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9329 3.8679 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 2.9751 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 0.4584 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 2.6906 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3487 0.1674 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4565 0.8686 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2427 -0.5930 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6697 0.4287 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 40 1 0 0 0 0
3 12 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 17 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 19 1 0 0 0 0
7 46 1 0 0 0 0
8 22 1 0 0 0 0
8 47 1 0 0 0 0
9 23 2 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
23 25 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 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)14-7-13(26)16-11(24)6-12(25)17(21(16)31-14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-25,27-29H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1
4.3 InChlKey
ADCCDGCXRFALSQ-PGPONNFDSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)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
