3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
0.9263 0.9337 -0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 -1.1557 1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1848 3.3804 -0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 2.6669 1.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3997 -1.5809 -0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 -3.0301 0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 0.4718 -2.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3177 -0.1794 -1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3651 -0.6916 1.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3813 -0.6950 0.3324 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1996 1.1520 -0.9770 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9705 -0.1707 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1086 0.3711 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 2.1970 -0.1674 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3314 1.6885 1.2303 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2411 -1.9160 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 0.5997 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3178 -2.6579 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 0.4152 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 0.0793 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -0.1225 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 -0.0558 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 -0.3797 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 -0.2466 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9884 -0.5701 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1823 -0.5037 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 1.5558 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 -0.0117 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3530 -0.9226 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 0.0084 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1067 0.5774 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 2.4819 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 1.5758 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7323 -1.7524 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 3.6877 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 2.3303 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6332 -3.0815 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8606 -3.4260 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1965 -2.2589 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 0.5829 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -0.0512 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9258 0.1458 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 -0.4604 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9929 -0.7740 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1078 0.0061 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1870 -0.8569 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 24 1 0 0 0 0
8 45 1 0 0 0 0
9 26 1 0 0 0 0
9 46 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
17 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 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 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15+,17-/m1/s1
4.3 InChlKey
MZNIJRAPCCELQX-NYCIAPANSA-N
4.4 Canonical SMILES
COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
4.5 lsomeric SMILES
COC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)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 |
| 八角茴香 |
Chinese Star Anise |
Fructus Anisi Stellati |
| 玳玳花 |
Citrus Aurantium |
- |
| 杜仲 |
Eucommia bark |
Cortex Eucommiae |
| 杜仲叶 |
Eucommiae Folium |
- |
| 霍香 |
Wrinkled Gianthyssop |
Agastache rugosus |
| 鸡子木 |
Racemose Adina |
Sinoadina racemosa [Syn. Adina racemosa ] |
| 金银花 |
Honeysuckle Flower |
Flos Lonicerae |
| 辽细辛 |
Manchurian Wildginger |
Asarum heterotropoides var. mandshuricum |
| 欧洲赤松 |
Scotch Pine |
Pinus sylvestris |
| 日本辛夷 |
- |
- |
7. 相关靶点
8. 相关疾病
