3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
2.0591 -0.8279 0.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6404 -0.0619 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 2.4952 0.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 0.4823 -0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8358 2.7177 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 -3.3882 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2331 -1.5594 -1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2736 2.5530 0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 -2.1551 0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9974 0.4461 0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2628 0.1156 0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7854 1.4596 -0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4520 -1.0357 -0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2656 1.5901 0.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5637 0.3470 -0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8307 -2.3765 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 -0.5476 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 -0.2851 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 -1.3543 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 1.0205 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8239 1.2678 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 -1.1072 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6892 0.2040 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 0.1187 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1176 1.6007 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 -1.1072 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 1.7774 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 0.2725 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 -2.3882 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 -2.6197 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7252 -0.0733 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3655 2.3765 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 2.5711 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 -3.1593 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 -2.3749 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 1.8618 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 2.5381 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 -2.9851 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4418 -0.4070 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 22 1 0 0 0 0
9 38 1 0 0 0 0
10 23 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1
4.3 InChlKey
GDVRUDXLQBVIKP-HQHREHCSSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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 |
| 大黄 |
root and rhziome of Sorrel Rhubarb |
Radix et Rhizoma Rhei |
| 诃子 |
Medicine Termilia Fruit |
Fructus Chebulae |
| 余甘子 |
Emblic Leafflower Fruit |
Fructus Phyllanthi |
| 泽漆 |
Euphorbiae Helioscopiae Herba |
- |
7. 相关靶点
8. 相关疾病
