3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
2.6415 0.4702 0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 -1.2812 -1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0079 0.9846 -2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 -1.5406 -2.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9095 2.0631 0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 -1.1467 0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0112 2.9100 2.4075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 2.5481 1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 0.2098 -2.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 -4.0416 2.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2918 1.6261 -0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2364 0.4257 -0.9451 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0417 -0.3325 -1.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7841 1.5702 -0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0348 -0.6957 -0.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7345 1.0888 0.9558 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8779 -1.6789 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 2.2416 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 -1.1685 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 0.1666 -0.0819 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2089 0.2074 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 -1.6068 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 -0.1944 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1647 -2.6410 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 0.5568 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 -2.5839 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1609 -3.0961 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 1.6483 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 -0.1755 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0767 2.0075 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5301 0.1835 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9771 1.2751 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9078 -0.2529 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5576 0.2562 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 2.3964 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 -1.4200 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 0.4068 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 0.8621 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4319 1.5778 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9296 -2.0789 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 1.2198 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6913 -0.4909 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6326 2.8684 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -3.0685 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 -2.9396 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 3.6729 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 2.2287 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 -1.0359 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4191 2.8589 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2220 -0.3966 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -4.2816 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7688 1.0127 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 13 1 0 0 0 0
4 40 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 18 1 0 0 0 0
7 46 1 0 0 0 0
8 18 2 0 0 0 0
9 23 2 0 0 0 0
10 27 1 0 0 0 0
10 51 1 0 0 0 0
11 32 1 0 0 0 0
11 52 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 24 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 26 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,12,16-19,21-23,25-27H,7H2,(H,28,29)/t12?,16-,17-,18+,19-,21+/m0/s1
4.3 InChlKey
ZTQGTBHHQGGBSV-ATVZYYHQSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)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
