3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
3.4365 -1.2768 1.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 0.5891 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0525 -0.7197 -2.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9234 0.8360 2.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 1.9222 -0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3869 -2.5798 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 4.1871 -0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -4.7068 -0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7375 0.9307 -1.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 4.5664 1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 -0.4288 2.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 -3.5594 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 2.6260 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7215 -1.4872 0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8094 0.5645 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3500 -0.6170 -0.9078 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6387 -1.7822 0.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2611 0.1518 1.2943 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3219 1.9193 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7313 -2.9779 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 3.1270 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 -3.5457 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 2.9953 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -3.0037 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9623 3.8501 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 2.0163 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -3.5384 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0970 -1.9595 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 1.8921 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 3.7259 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -1.4499 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2960 -3.0290 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9519 2.7468 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 -1.9847 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -0.5475 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 -2.1144 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1844 0.3418 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 2.1186 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 2.7030 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9793 -3.7674 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 -3.3605 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 -0.1502 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8515 0.0736 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3274 0.8303 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 4.6118 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 1.3499 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8826 -4.3504 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2501 -1.5400 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 0.4264 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5249 5.1765 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -0.1805 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0491 -4.2708 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 3.2991 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3548 -1.9779 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
3 16 1 0 0 0 0
3 43 1 0 0 0 0
4 18 1 0 0 0 0
4 44 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 21 2 0 0 0 0
8 22 2 0 0 0 0
9 29 1 0 0 0 0
9 49 1 0 0 0 0
10 30 1 0 0 0 0
10 50 1 0 0 0 0
11 31 1 0 0 0 0
11 51 1 0 0 0 0
12 32 1 0 0 0 0
12 52 1 0 0 0 0
13 33 1 0 0 0 0
13 53 1 0 0 0 0
14 34 1 0 0 0 0
14 54 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 30 1 0 0 0 0
25 45 1 0 0 0 0
26 29 2 0 0 0 0
26 46 1 0 0 0 0
27 32 1 0 0 0 0
27 47 1 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 33 1 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
32 34 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4S)-3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2/t13-,16-,19?,20-/m0/s1
4.3 InChlKey
FEPAFOYQTIEEIS-WZKFEGCESA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O
4.5 lsomeric SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]([C@](C(O2)O)(COC(=O)C3=CC(=C(C(=C3)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 |
| 白扁豆 |
White Hyacinth Bean |
Semen Lablab Album |
| 白果 |
Ginkgo seed |
Semen Ginkgo |
| 大黄 |
root and rhziome of Sorrel Rhubarb |
Radix et Rhizoma Rhei |
| 美洲金缕梅 |
Virginia Witch Hazel |
Hamamelis virginiana |
| 欧洲李 |
Spanish Chestnut |
Castanea sativa |
7. 相关靶点
8. 相关疾病
