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
-0.1014 0.8340 0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3535 -0.7755 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 0.7192 -0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9150 -1.9196 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 2.6980 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6430 1.3725 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 -0.7262 -0.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 -2.0982 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2227 -0.7021 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 3.2826 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4650 -2.9979 -1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2099 0.2345 0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8308 -0.8272 1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1125 0.6229 0.0953 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2346 1.3159 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2455 1.2874 0.8771 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6067 0.9810 0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7632 -0.5137 -0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1623 -1.3259 0.4962 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5451 -1.0560 -0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0690 -0.1612 0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6733 2.3233 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 -2.5678 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 -0.2567 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 -0.4438 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 1.0834 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 1.8655 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 0.9702 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7527 1.5698 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 -1.0493 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 -0.5950 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9790 -1.9910 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4248 0.3960 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 1.8420 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8031 2.8504 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 -3.0896 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 -2.8585 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 -2.3165 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 2.9988 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4924 1.1528 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 -0.2605 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 -2.3938 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9442 -1.4467 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 2.8068 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 -2.7099 -1.1431 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,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-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-QRZGKKJRSA-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
7. 相关靶点
8. 相关疾病
