3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
3.0556 2.5493 0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 0.5927 0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 2.1741 -1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 0.5138 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 -1.0029 -1.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4186 -2.7790 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 0.2780 2.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6801 -0.8531 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 1.3553 -0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6395 0.2059 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4945 1.0604 -0.7396 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6721 -1.1447 -0.3465 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6314 0.8122 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4164 -2.1935 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5938 0.2661 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 -0.0292 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 -0.3116 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 -0.0233 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2624 -0.5882 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3817 -0.2999 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4516 -0.5824 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 1.5614 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 0.0939 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 0.2033 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -1.5192 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 -0.0347 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 1.7094 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 3.2537 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3453 -0.0192 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 1.9674 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -2.4226 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 -1.8488 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8769 -0.3211 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 0.1915 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0921 -0.8077 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5165 -0.2923 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 -0.8058 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 28 1 0 0 0 0
2 10 1 0 0 0 0
2 29 1 0 0 0 0
3 11 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 32 1 0 0 0 0
6 14 2 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 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 26 1 0 0 0 0
13 27 1 0 0 0 0
14 31 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
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-hydroxybenzoate
4.2 InChl
InChI=1S/C13H16O8/c14-5-9(16)11(18)12(19)10(17)6-21-13(20)7-1-3-8(15)4-2-7/h1-5,9-12,15-19H,6H2/t9-,10+,11+,12+/m0/s1
4.3 InChlKey
HELXVRZEFXGLOR-IRCOFANPSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)OCC(C(C(C(C=O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)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
