3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-2.1962 -0.6679 -0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2494 0.5925 -1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 2.4773 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2031 -0.2030 1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 2.4272 0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 -3.2287 -0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 -2.0170 -0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 2.6077 -0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 0.4980 0.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3202 -1.7299 1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 1.3016 0.9767 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1679 0.1709 0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0792 1.5720 0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2878 -1.0465 0.0692 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3285 0.2765 -0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0639 -2.1442 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 0.3006 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3460 -1.0139 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 1.3187 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 -1.3123 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 1.0205 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5743 -0.2951 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 -0.6052 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 -3.3329 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 3.0329 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0873 1.0798 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 0.5288 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 2.1024 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8821 -1.4726 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 -0.1494 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4454 -1.7971 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 -2.5084 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9527 2.2690 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7857 -0.5288 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 1.9720 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4410 -2.8912 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 -2.3176 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 1.8384 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 -3.6796 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 -4.0011 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1230 -3.4088 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 4.0780 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 2.4343 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 2.9613 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6069 0.2780 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 45 1 0 0 0 0
10 23 2 0 0 0 0
11 12 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 16 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
4.2 InChl
InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1
4.3 InChlKey
BLKMDORKRDACEI-OVKLUEDNSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(=O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=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 |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 两面针 |
Shinyleaf Pricklyash Root |
Radix Zanthoxyli |
| 柳穿鱼 |
Yellow Toadflax |
Linaria vulgaris |
| 南天竹子 |
Common Nandina Fruit |
Nandina domestica |
| 闹羊花 |
Yellow Azalea Flower |
Flos Rhododendri Mollis |
| 雀梅藤 |
Hedge Sageretia |
Sageretia theezans [Syn. Sageretia thea ] |
7. 相关靶点
8. 相关疾病
