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
-0.0215 0.2003 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 -0.8689 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 -0.3466 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 0.1736 -2.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 2.7053 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 2.4122 0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 -0.1781 1.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8350 2.3356 0.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1062 1.3608 1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4521 -2.9271 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4028 -3.4552 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 -0.4034 -0.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9686 0.7193 -1.3258 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0967 0.3155 -1.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8743 -1.2067 0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9745 1.5397 -0.7664 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8216 1.3644 0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5619 0.0258 0.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7404 1.5067 -0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6068 -1.1288 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4704 0.5700 0.7000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8180 -2.2657 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3485 -2.4488 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 -1.1149 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 1.4114 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 0.4552 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 -1.7275 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 1.7028 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2030 1.4564 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 0.0693 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 -1.2696 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4690 2.1766 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 0.0229 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 -1.8397 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 -3.0037 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0610 -2.3908 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 -2.7449 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 0.9142 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5326 2.5458 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2286 2.3609 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8635 0.4843 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 2.7971 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 0.8400 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 -3.3517 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 -3.1755 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 16 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 21 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1
4.3 InChlKey
GUBGYTABKSRVRQ-ASMJPISFSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)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 |
| 荞麦 |
Common Buckwheat |
Fagopyrum esculentum |
7. 相关靶点
8. 相关疾病
