3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.7730 2.3548 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 0.5135 1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5837 0.7560 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4648 3.2252 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -0.9384 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9334 4.5527 -1.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9717 -1.2501 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 2.4898 1.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 -1.8492 -0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 3.3111 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4696 0.0888 -0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -3.6946 -1.9995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 -5.3877 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 1.0411 -0.5472 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0585 2.5483 -0.7248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2810 0.4882 0.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5828 2.8592 -0.9970 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8472 0.9364 0.2095 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3153 4.3561 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 0.2577 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6748 -0.9512 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2458 1.3686 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 1.0485 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9092 -0.2503 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 -2.1125 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 2.0270 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 -0.5797 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 -2.3624 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2012 0.3946 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9072 1.6953 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 -2.9624 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -3.4614 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2228 -4.0614 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 -4.3109 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3395 -2.1407 -2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0821 0.5343 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6931 2.9186 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5953 0.8001 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 2.3760 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5114 0.4770 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 4.8838 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8805 4.8030 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6531 -0.2066 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3893 2.9776 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 -1.2539 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 4.1406 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -1.7101 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 2.4514 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 -2.7806 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 -4.7149 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 3.4274 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5086 -0.8603 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9717 -1.4870 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 -2.0324 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6447 -3.1770 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -4.4931 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7410 -5.8592 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 15 1 0 0 0 0
4 44 1 0 0 0 0
5 16 1 0 0 0 0
5 45 1 0 0 0 0
6 19 1 0 0 0 0
6 46 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
8 22 2 0 0 0 0
9 27 1 0 0 0 0
9 35 1 0 0 0 0
10 26 1 0 0 0 0
10 51 1 0 0 0 0
11 29 1 0 0 0 0
11 52 1 0 0 0 0
12 32 1 0 0 0 0
12 56 1 0 0 0 0
13 34 1 0 0 0 0
13 57 1 0 0 0 0
14 15 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 19 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 31 1 0 0 0 0
26 30 2 0 0 0 0
27 29 2 0 0 0 0
28 32 1 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
30 48 1 0 0 0 0
31 33 2 0 0 0 0
31 49 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 50 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O13/c1-32-19-11(27)5-10(26)13-15(29)21(35-22-17(31)16(30)14(28)12(6-23)33-22)18(34-20(13)19)7-2-3-8(24)9(25)4-7/h2-5,12,14,16-17,22-28,30-31H,6H2,1H3/t12-,14+,16+,17-,22+/m1/s1
4.3 InChlKey
HBKIRGQPEXVXGB-FEJUOSLESA-N
4.4 Canonical SMILES
COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)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
