3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.0455 0.8868 0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 -0.9898 -0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3657 -1.4764 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 1.1144 0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9231 -2.6721 0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6130 3.3545 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9269 1.4966 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8447 2.7024 0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 -0.8756 -0.3855 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2307 0.6475 -0.4536 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1634 -1.2689 0.7660 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8469 1.3087 -0.4991 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8288 -0.5260 0.6639 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9282 2.8306 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2708 -0.9627 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 0.2416 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 -2.1430 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 -0.9188 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 0.2466 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -2.1220 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5362 -0.8204 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0905 0.3815 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3813 -2.0554 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 1.6199 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 -1.2589 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 0.9322 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 -1.0391 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3211 1.0230 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 -0.7404 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4866 3.2273 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 3.1867 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 -2.4369 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3333 1.0455 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3265 -2.8765 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 3.0157 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 1.1769 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 -3.0871 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 -3.0650 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 0.4911 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4484 -1.8319 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2499 -2.5276 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1212 -2.7783 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16+/m1/s1
4.3 InChlKey
YUDPTGPSBJVHCN-CHUNWDLHSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)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
