3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
3.2831 0.6378 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 -2.2997 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -3.3183 -0.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8540 -1.9588 0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3292 2.1710 1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4215 -0.3137 1.6533 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2141 1.6837 -1.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3491 2.9239 -1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 1.9000 1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 -2.5680 -0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 -2.2255 -0.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1960 -1.4905 -0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7060 -1.3029 -0.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1097 -0.1481 0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4746 0.0048 0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9130 0.6697 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6244 0.9864 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 0.5463 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 1.5489 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4069 1.3000 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0683 2.3025 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2874 2.1780 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6828 1.1706 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7164 0.1765 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4521 -0.6446 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8949 0.1171 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4180 -1.5749 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8606 -0.8132 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6222 -1.6592 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 -1.3510 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 -2.6603 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 -1.1039 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 -0.3114 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3708 -0.1788 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 1.2573 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5718 0.5844 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1318 -2.4311 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 -3.8839 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6919 -2.1303 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 2.9867 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4856 2.5177 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 -0.2706 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 0.9514 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 2.7663 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 -0.6098 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1026 0.7647 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2268 -2.2319 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7945 -0.8692 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3314 -2.4881 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 19 1 0 0 0 0
7 43 1 0 0 0 0
8 22 1 0 0 0 0
8 44 1 0 0 0 0
9 23 2 0 0 0 0
10 29 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
4.2 InChl
InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1
4.3 InChlKey
BZYKNVLTMWYEFA-ZJKJAXBQSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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
