3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-1.4590 -1.6803 -0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 0.5250 0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -3.3495 2.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -4.8543 -2.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 2.3173 -2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 1.2876 2.9568 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 2.5236 -0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3119 0.8001 -2.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 4.3767 0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 3.0642 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -0.5322 1.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1032 -1.1576 0.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1089 -1.5992 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 -2.4621 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 -2.4608 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 -0.1711 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4472 -3.3000 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0811 -3.2541 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9977 0.6313 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 -0.0686 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 -4.1021 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 -4.0758 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 1.1468 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 1.5386 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3420 0.8386 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 1.6421 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6591 1.6541 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9654 0.9797 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 2.7845 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 1.4564 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 3.2614 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 2.5973 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5403 -0.3574 -2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6285 -0.1139 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 -2.0074 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 -2.2551 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 -1.1759 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -3.2317 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 0.5649 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5038 -0.6875 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 -4.7491 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2501 0.9093 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 -3.9805 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 0.0904 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0842 3.3026 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 -4.7097 -2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9337 2.1095 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8709 2.4565 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6989 4.7003 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 3.8591 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 -1.1485 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 -0.7471 -3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 -0.1119 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 22 1 0 0 0 0
4 46 1 0 0 0 0
5 24 1 0 0 0 0
5 47 1 0 0 0 0
6 23 2 0 0 0 0
7 26 1 0 0 0 0
7 48 1 0 0 0 0
8 30 1 0 0 0 0
8 33 1 0 0 0 0
9 31 1 0 0 0 0
9 49 1 0 0 0 0
10 32 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 31 1 0 0 0 0
29 45 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
4.2 InChl
InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1
4.3 InChlKey
XGTBMCGGGJLOPS-IFMALSPDSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C=C4)O)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)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
