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
-0.0735 -0.9627 0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 0.7522 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 1.0925 0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 -2.0200 -1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -2.8021 0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8043 -1.5019 1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 -1.8532 -1.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1560 0.8270 -0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 1.6031 1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 3.1586 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 1.5997 1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0734 -0.3353 0.0049 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0429 -1.4078 -0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3159 -0.6543 -0.0530 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4210 -1.4018 0.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8050 -1.0095 0.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4021 -0.8038 -0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9538 0.5096 0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7640 1.1314 -0.6450 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9137 0.0848 0.2901 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7203 0.5470 1.0724 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8313 2.6553 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2122 0.7912 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 0.2866 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 -2.2054 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 -0.9885 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -1.2174 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0007 -1.4790 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3145 -0.2286 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 0.9245 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 0.7965 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 -0.5044 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8925 -0.0179 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 3.0544 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 3.0228 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 1.4442 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0129 0.0783 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 -2.6868 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -2.9863 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6689 -1.2250 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 -2.3658 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 0.4691 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 1.9099 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 2.8212 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 2.2279 1.1872 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 19 1 0 0 0 0
3 20 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 15 1 0 0 0 0
5 39 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 18 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 21 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 32 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
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
4.2 InChl
InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1
4.3 InChlKey
HIWPGCMGAMJNRG-RTPHMHGBSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)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]2[C@H]([C@@H]([C@H](OC2O)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
