3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
1.3472 -0.6631 -0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 0.4851 0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1664 2.8103 0.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9914 2.2224 1.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8633 -0.5547 1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 0.1333 1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 2.3648 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0107 -2.6736 -2.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 -2.6559 1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 2.9877 -1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 -4.0353 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 1.4930 0.7863 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1042 1.5579 0.1588 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7771 0.6241 -0.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6289 0.1575 -0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5947 -0.6063 -0.9941 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5538 0.3268 -0.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6152 -0.5604 0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0833 1.7123 -0.6620 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0233 -2.0413 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0832 -1.9399 0.8688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2099 1.6641 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 -2.8088 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 1.1164 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0717 2.1541 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 1.1215 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 0.2230 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 -0.0964 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2199 -0.1900 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 -0.7211 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 2.3554 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -2.0697 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -2.6223 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -1.8251 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 3.3179 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 3.1454 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 -0.7571 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 1.1907 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 1.1288 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -2.3349 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 -3.0587 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 0.2788 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 2.4136 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 -2.7057 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 -3.5152 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8949 3.4777 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -3.8200 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 14 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 15 1 0 0 0 0
5 37 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 19 1 0 0 0 0
7 43 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 21 1 0 0 0 0
9 45 1 0 0 0 0
10 22 1 0 0 0 0
10 46 1 0 0 0 0
11 23 1 0 0 0 0
11 47 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 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 19 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 22 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 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 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
4.2 InChl
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
4.3 InChlKey
VQHSOMBJVWLPSR-JVCRWLNRSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC(C(CO)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](CO)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
