3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
1.9860 0.6558 -0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 -1.1178 -1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 -1.9078 0.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2671 0.8316 1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -2.8842 0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0593 3.3569 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 2.1315 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8286 -2.5492 0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0170 0.2492 1.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9742 -1.1248 0.4845 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2780 0.3342 0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7529 -1.6297 -0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0157 1.1924 0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5834 -0.6514 -0.1745 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2675 2.6286 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7409 -0.8157 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 0.5150 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6475 -1.8410 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 0.8231 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 -1.5330 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3445 -0.2009 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 0.1211 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7924 0.3073 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7930 3.1088 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 -1.2550 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 0.3926 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -1.8071 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 1.2199 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -0.6222 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 2.6730 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 3.1174 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 -1.5540 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 0.7906 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 -2.7474 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3996 2.9268 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3892 1.2719 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 -2.8783 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6903 -2.1995 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5850 -0.4267 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3805 0.1594 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1908 1.3226 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 3.0706 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 3.0420 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2535 4.0909 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 15 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 20 1 0 0 0 0
8 38 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
4.2 InChl
InChI=1S/C15H20O9/c1-6(17)11-8(18)3-7(4-9(11)22-2)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
DNMNFEFVHVMPES-TVKJYDDYSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=C(C=C1OC)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
CC(=O)C1=C(C=C(C=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
