3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
2.4010 1.0087 -0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3870 -0.1548 -1.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 0.7753 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 -2.2833 0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6325 2.3582 -0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -1.5758 2.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6855 1.9097 1.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6982 -1.0059 1.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 0.2522 -1.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 1.1614 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 -2.8621 -1.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7665 -0.2652 -0.8485 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6443 -0.9753 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4528 1.9065 -0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0177 -1.0759 1.1718 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8325 1.1093 1.1089 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6656 1.0425 -1.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5313 -0.1972 0.7276 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6869 -0.9668 -0.2958 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6975 0.2933 1.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3981 -0.0246 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 0.9469 -0.1570 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4160 -2.2081 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6812 0.8311 -2.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -0.8850 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9586 -0.4482 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 2.7930 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -1.7901 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 0.8925 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 1.5926 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 0.0242 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7478 -1.2959 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7141 0.1898 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 -0.9767 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 0.5201 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 1.9839 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 -1.9452 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 -2.9149 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 -2.1995 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 3.0116 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -1.0461 2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 1.9860 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3379 -1.7057 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0799 0.8126 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 -2.2283 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 1.8914 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 0.7075 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4575 0.3145 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 14 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 16 1 0 0 0 0
7 42 1 0 0 0 0
8 18 1 0 0 0 0
8 43 1 0 0 0 0
9 22 1 0 0 0 0
9 24 1 0 0 0 0
10 20 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 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 20 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 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
19 23 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H24O11/c1-21-12-10(19)9(18)7(16)5(24-12)3-22-13-11(20)8(17)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13+/m1/s1
4.3 InChlKey
ZQPVHVKWCGZNDW-OGVZYCONSA-N
4.4 Canonical SMILES
COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)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
