3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
1.3222 -0.8227 -0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4744 0.5306 0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0185 1.7287 1.5992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3194 2.6764 0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 -0.2351 -0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3232 0.3726 0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 -2.9471 -1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5940 1.7377 -2.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 -2.5512 -0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0297 -3.7478 1.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 3.2088 -0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2135 1.2258 0.5317 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7380 1.3121 0.9227 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6317 -0.2203 0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8590 0.5210 -0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6468 -0.9035 -0.6867 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4326 0.4549 -0.5999 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6264 -0.3651 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9770 -2.3807 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 1.8646 -1.1263 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2762 -1.7360 0.5172 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4716 -2.4849 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4234 2.7612 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 1.8537 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 0.9511 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 -0.7678 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 1.0017 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 -0.4242 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0136 -0.1332 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 -0.5034 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 -2.9279 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -2.5214 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 2.3776 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 -1.6498 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 2.6719 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 3.1529 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5306 0.2258 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 -2.6817 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 -1.9408 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 0.5099 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 3.0101 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 -2.8117 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6754 2.6175 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4224 -2.6405 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 -3.5774 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 35 1 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 19 1 0 0 0 0
7 42 1 0 0 0 0
8 20 1 0 0 0 0
8 43 1 0 0 0 0
9 21 1 0 0 0 0
9 44 1 0 0 0 0
10 22 1 0 0 0 0
10 45 1 0 0 0 0
11 23 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 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 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
4.2 InChl
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12+/m1/s1
4.3 InChlKey
YGEHCIVVZVBCLE-CRLSIFLLSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)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
7. 相关靶点
8. 相关疾病
