3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
4.0515 -1.0670 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7511 0.3852 1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1202 1.6547 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0382 -0.5623 -2.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3913 2.5412 0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 -3.3974 -1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6189 -0.4119 0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 -2.1442 1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 2.5388 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 3.3916 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2724 -2.2344 0.7524 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8025 -0.7775 -1.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9124 1.0257 -0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2155 -0.4494 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8410 1.1867 0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9228 -1.2389 -1.1374 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6363 0.2866 0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1918 -2.7331 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4217 0.2097 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 1.3049 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -1.0689 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 1.1117 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -0.1643 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4911 -1.2576 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6030 2.2463 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 0.6565 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 1.9278 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 0.2776 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -2.4743 2.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 -0.8115 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6180 1.0068 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7370 -1.1692 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9452 0.6490 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5048 -0.4389 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6076 1.5382 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7807 -0.8616 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2692 0.9737 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4002 -0.8976 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1187 0.6256 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6603 -3.1471 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8315 -2.9462 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7826 1.5242 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5425 -0.2047 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 2.6084 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 -3.1967 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9223 -2.2542 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6698 2.7630 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 3.2139 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 -2.7285 3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 -1.6438 3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 -3.3448 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 -1.3896 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2132 1.8468 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5310 1.2235 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1969 -2.3375 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1751 -0.1618 -1.7070 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 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
8 21 1 0 0 0 0
8 29 1 0 0 0 0
9 20 1 0 0 0 0
9 48 1 0 0 0 0
10 25 2 0 0 0 0
11 32 1 0 0 0 0
11 55 1 0 0 0 0
12 34 1 0 0 0 0
12 56 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 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 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1
4.3 InChlKey
WLDSVYQTJXGHOT-GSVZXUNASA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)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
