3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
1.2884 0.5465 -0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 0.6696 0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 1.5256 0.4086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 4.1903 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 -0.9200 -0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 3.8161 -0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 1.3057 0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 -1.6548 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 -2.2008 -0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5523 -0.1179 1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 -1.9298 1.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 1.7788 0.1352 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5220 2.9624 -0.3805 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9763 2.8443 0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5441 1.4608 -0.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5995 0.3581 0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7328 1.7959 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7701 0.6187 -0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2690 -0.8196 -0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7572 -0.9148 -0.5219 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5613 0.1497 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9436 1.5251 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 -1.9871 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2111 -3.2741 0.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1245 -4.2057 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9898 -3.9560 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -3.5667 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 1.7847 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4825 3.0108 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 3.0758 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 1.3537 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 0.3893 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 1.7338 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 2.7168 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 0.9002 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 -1.1870 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8934 -0.7960 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6072 0.1325 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0155 1.8393 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4532 2.2747 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 4.1396 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6946 3.6455 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6447 1.3917 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 -1.3464 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2076 -2.2177 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 -3.0288 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0962 0.5626 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 -5.1276 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 -4.4948 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3335 -4.2404 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4866 -4.8608 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7583 -3.2869 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 -2.6967 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6139 -4.2873 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 -3.2481 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 14 1 0 0 0 0
6 42 1 0 0 0 0
7 15 1 0 0 0 0
7 43 1 0 0 0 0
8 19 1 0 0 0 0
8 44 1 0 0 0 0
9 20 1 0 0 0 0
9 45 1 0 0 0 0
10 21 1 0 0 0 0
10 47 1 0 0 0 0
11 23 2 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 15 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 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (2S)-2-methylbutanoate
4.2 InChl
InChI=1S/C16H28O11/c1-3-6(2)14(23)27-16-13(22)11(20)10(19)8(26-16)5-25-15-12(21)9(18)7(17)4-24-15/h6-13,15-22H,3-5H2,1-2H3/t6-,7-,8+,9-,10+,11-,12+,13+,15-,16-/m0/s1
4.3 InChlKey
GQFJRCIBYXHCSJ-LXPOEJLMSA-N
4.4 Canonical SMILES
CC[C@H](C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)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
