3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.8986 0.6437 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3800 -1.0902 1.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 -2.0385 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 2.5788 -0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3932 0.6847 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 -1.3802 -1.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5432 2.1354 1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 -1.6134 0.5959 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1257 -0.5619 -0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0050 -1.9896 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 -0.7697 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 -0.2286 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 0.4548 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 -0.8585 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 1.5807 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 0.8108 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2788 -0.9622 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0326 0.2635 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4368 1.4832 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 -0.6560 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 1.1172 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0660 0.3836 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1470 0.0123 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0763 -2.5172 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -0.9533 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0885 -2.6616 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3819 -2.5080 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 1.3826 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 -1.7740 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 2.5303 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5719 -1.0645 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1164 0.1950 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8173 -1.9073 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 3.3351 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 -2.0567 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7653 2.5283 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1291 -1.0699 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1829 0.3572 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7578 0.2478 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
6 35 1 0 0 0 0
7 21 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
4.2 InChl
InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1
4.3 InChlKey
ITDYPNOEEHONAH-UKRRQHHQSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)C2C(CC3=C(C=C(C=C3O2)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 千斤拔 |
root of Philippine Flemingia |
Radix Moghaniae Philippinensis |
7. 相关靶点
8. 相关疾病
