3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
1.2824 -0.8127 0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8790 -0.1284 0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7203 2.4610 0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5933 0.5369 -0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 2.7293 -0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 -3.3965 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 -1.5039 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5187 0.0834 0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0514 1.4330 -0.0945 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6604 -1.0544 -0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5397 1.5990 0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7900 0.3674 -0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0318 -2.3979 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4135 -0.4785 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 -0.1807 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 -1.2290 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 1.1349 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 -0.9494 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 1.4144 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4310 0.3721 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 0.0983 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3477 1.5571 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7772 -1.1393 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 1.8023 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 0.2801 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8781 -2.3955 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 -2.6666 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 -0.1504 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 2.3197 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3253 2.5685 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 -3.1449 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 -2.2618 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 1.9635 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -1.7607 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 2.4432 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 0.5898 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 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 20 1 0 0 0 0
19 35 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] benzoate
4.2 InChl
InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1
4.3 InChlKey
LVFCLUMIBMHAFL-HMUNZLOLSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
