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
-2.3875 0.7356 1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 -1.0606 0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4226 -1.1757 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 1.3185 -1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 -2.7311 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 3.2751 0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 -0.4369 -1.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 -0.6160 1.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 -2.0463 -0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0405 -0.7142 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4623 1.9162 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0850 -0.7220 -0.5881 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1048 0.8053 -0.5001 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5601 -1.3281 0.7119 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7592 1.3498 -0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2424 -0.6831 1.1444 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8058 2.8555 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0649 -0.4468 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -0.8730 -0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5456 -0.2742 0.2074 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7327 -0.6319 -0.6997 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0728 -0.0148 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 1.4985 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4975 -1.0625 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9102 1.1282 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3127 -1.1800 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9728 1.1580 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0129 -1.0492 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 3.4026 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 3.1016 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2765 -0.7654 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0322 0.6439 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -1.9674 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 0.8188 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9673 -0.8915 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2507 0.9442 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 -3.0885 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5316 -0.3283 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5890 4.2340 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8039 0.5346 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2872 -0.0505 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 -2.3353 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9884 1.8486 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4404 1.9401 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5774 1.6673 0.9968 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 16 1 0 0 0 0
2 18 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 17 1 0 0 0 0
6 39 1 0 0 0 0
7 19 1 0 0 0 0
7 40 1 0 0 0 0
8 20 1 0 0 0 0
8 41 1 0 0 0 0
9 21 1 0 0 0 0
9 42 1 0 0 0 0
10 22 2 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 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 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 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
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,5R)-1,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
4.2 InChl
InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
4.3 InChlKey
RJPPRBMGVWEZRR-WTZPKTTFSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OCC(C(C(C(=O)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(=O)CO)O)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
