3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
1.6164 -0.8071 0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 -0.0459 0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 2.5232 0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2796 0.4981 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3864 2.7212 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 -3.3726 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6944 -1.5622 -1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4305 0.4845 0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8257 0.1400 0.5000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3429 1.4735 -0.0708 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0058 -1.0218 -0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8247 1.6083 0.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1141 0.3556 -0.4667 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3908 -2.3506 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0683 -0.5387 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 -0.2677 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3220 -1.3309 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9314 1.0391 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 -1.0762 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 1.2939 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 0.2363 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 0.1650 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 1.5935 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1507 -1.1151 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 1.8166 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 0.2593 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 -2.3405 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4406 -2.5987 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2709 -0.0767 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 2.4016 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 2.5557 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 -3.1392 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9653 -2.3565 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 1.8791 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3181 -1.9089 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 2.3180 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8807 -0.3607 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 29 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 15 2 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 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-(hydroxymethyl)oxan-2-yl] 4-hydroxybenzoate
4.2 InChl
InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1
4.3 InChlKey
XWTGDGASXRARSP-HMUNZLOLSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
