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
-0.5026 -0.6489 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 0.6219 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 0.7814 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8677 -1.6103 -2.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 -1.2637 1.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 -2.5245 0.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 0.2500 1.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 -2.0031 0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9053 -0.3067 1.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4607 3.0437 1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 2.8837 -1.6174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 0.2482 -0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3900 -0.5105 -1.5878 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8610 -0.6799 -0.4753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8726 1.3426 0.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6194 -1.6694 0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0975 -1.6804 0.0173 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6900 -0.2664 -0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4609 -0.9988 -0.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8032 0.6573 -0.8501 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9428 0.1739 0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8204 2.0498 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 2.1099 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 0.7200 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 0.1648 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 -1.0211 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 2.0910 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 -2.6718 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -2.1107 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7112 -0.2881 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 0.3238 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2982 -1.4644 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 0.9243 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 2.5415 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3314 1.3616 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 2.5151 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 2.2113 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1994 -1.2613 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 -1.8691 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7580 -2.5067 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3008 -0.3801 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 -2.7095 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 0.4461 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 3.4845 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 3.8037 -1.5726 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
(3S,4R,6R)-2-(hydroxymethyl)-6-[(3S,4S,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-RRPPFORVSA-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(C1[C@H]([C@H](C([C@H](O1)O[C@H]2[C@H](C([C@H](OC2CO)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
