3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-0.1297 -0.6918 0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5965 0.5126 -0.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 -3.0627 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 -3.0703 0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2413 -0.6137 -0.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 -0.5211 2.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 1.6332 1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 -2.7698 1.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 2.0001 -1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0091 2.0116 1.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0821 2.6653 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -2.0771 -1.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2047 4.5702 -1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 -1.9231 -0.8741 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7620 -0.6502 -0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6096 -1.9497 0.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4243 -0.6524 0.3163 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3485 0.0020 -0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4722 0.5438 0.3226 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4849 -0.7302 0.7334 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2019 1.4961 0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5890 -2.2386 0.4450 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3891 2.4099 0.0078 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1973 1.8508 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9321 -2.6297 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 3.8849 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1619 -1.9702 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2003 -0.6257 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0719 -2.0859 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 -0.6497 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5832 -0.0760 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 0.5608 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 -0.2520 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3353 1.8913 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 -2.7275 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 2.3243 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 -3.8513 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1072 -3.0529 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 0.1503 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1489 -2.2989 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0209 -3.7187 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 -0.9783 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 0.9955 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6467 4.3301 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6207 -3.7320 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8354 2.4953 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 2.8626 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3143 -2.3719 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 20 1 0 0 0 0
6 42 1 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
9 23 1 0 0 0 0
9 46 1 0 0 0 0
10 24 1 0 0 0 0
10 47 1 0 0 0 0
11 24 2 0 0 0 0
12 25 1 0 0 0 0
12 48 1 0 0 0 0
13 26 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 24 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 23 1 0 0 0 0
21 34 1 0 0 0 0
22 25 1 0 0 0 0
22 35 1 0 0 0 0
23 26 1 0 0 0 0
23 36 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5R,6S)-1,2,3,5,6-pentahydroxy-7-oxoheptan-4-yl]oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C13H22O13/c14-1-3(16)5(18)10(6(19)4(17)2-15)25-13-9(22)7(20)8(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24)/t3-,4+,5-,6-,7+,8-,9-,10-,11+,13+/m1/s1
4.3 InChlKey
CTACCNONTMAGGQ-CLYUXJGASA-N
4.4 Canonical SMILES
C([C@@H]([C@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)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
