3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.1806 0.8562 -0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 -0.6284 -1.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5104 -2.4967 0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -0.2991 0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 -2.3038 1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 3.3733 -0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 1.6553 1.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8294 -2.2952 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3805 1.6952 0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9122 -0.6147 -0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 -0.1775 -0.2853 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8420 -1.2698 0.6420 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5697 1.1108 -0.0891 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3311 -1.4414 0.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6190 -0.0898 0.5769 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9983 2.2295 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 0.6542 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 0.3212 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0582 1.1706 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -0.8425 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 -1.1567 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3681 0.8565 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 -0.3071 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4418 -0.0087 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 -1.0155 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 1.4689 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 -1.9381 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 0.2911 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0525 2.4844 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 1.9531 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 -0.6125 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4637 -2.3447 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0364 -1.8750 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4988 4.0728 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 2.0793 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 -1.5238 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 -2.7578 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 2.4472 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9016 -1.4533 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 22 1 0 0 0 0
9 38 1 0 0 0 0
10 23 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9+,10+,11-,13+/m0/s1
4.3 InChlKey
GDVRUDXLQBVIKP-HTUCIKCGSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)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
