3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-1.9990 -0.7097 -0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4881 -0.1323 -0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 0.7686 0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -0.2303 -1.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0728 -0.1461 0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 -2.7615 -0.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 -2.8135 0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 1.2353 -1.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 -2.2818 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2189 2.3624 0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2822 2.0716 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7406 1.6384 1.9917 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9626 0.5386 -0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4150 -0.4301 -1.1216 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7739 -1.7573 -0.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0606 -1.6139 0.6294 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9113 -0.4310 0.6039 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1977 -0.0786 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3966 0.7040 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0837 0.2688 -1.0326 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5138 0.6177 -0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9386 -1.0136 1.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1937 1.5551 0.1275 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9929 0.7570 1.1588 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4420 0.7992 -0.5654 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9486 -0.2092 0.4587 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3088 -0.4439 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2027 -1.0526 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5063 2.7887 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 -0.5364 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 -2.0851 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 -1.4633 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2807 -0.2954 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9485 0.8629 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 1.6752 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 0.5839 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2336 -0.6293 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 1.2464 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3518 -1.1948 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8756 2.2346 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 0.2072 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0765 0.9183 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4549 -0.8440 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 -1.1760 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2157 0.4603 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9094 -1.6443 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 -1.7479 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 -2.8081 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 -2.6773 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 0.8496 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5805 -2.8616 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 2.8517 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2359 1.0923 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5670 -0.0985 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3348 3.7361 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8504 3.0093 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2724 2.2297 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 15 1 0 0 0 0
6 48 1 0 0 0 0
7 16 1 0 0 0 0
7 49 1 0 0 0 0
8 20 1 0 0 0 0
8 50 1 0 0 0 0
9 22 1 0 0 0 0
9 51 1 0 0 0 0
10 23 1 0 0 0 0
10 52 1 0 0 0 0
11 25 1 0 0 0 0
11 29 1 0 0 0 0
12 24 1 0 0 0 0
12 53 1 0 0 0 0
13 26 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 27 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R)-2-[(3R,4S,5S,6S)-6-[(2R,3S,4R,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H28O13/c1-24-14-12(23)13(6(18)3-25-14)29-16-11(22)9(20)7(4-27-16)28-15-10(21)8(19)5(17)2-26-15/h5-23H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15+,16+/m1/s1
4.3 InChlKey
VATJBFNREUWSFL-KSNUTGAQSA-N
4.4 Canonical SMILES
CO[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O[C@H]2[C@H]([C@@H]([C@@H](CO2)O[C@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O)O)O)O
4.5 lsomeric SMILES
-
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
