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
0.5954 -0.3920 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 1.5115 0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0495 1.8278 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 -0.8599 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 3.1210 -0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -3.1378 -0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8811 -2.8337 0.9477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 1.1997 -0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0133 -0.3012 0.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6353 1.7996 0.2908 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7185 -0.9963 -0.3741 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4225 0.9690 -0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6846 -2.4009 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9211 0.8898 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 0.8160 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 0.3355 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 0.1816 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8599 -0.2991 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3467 -0.3762 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6469 -1.0542 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 1.4073 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2402 -0.4705 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 1.8833 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -1.0230 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 1.0371 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 1.4187 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 -0.7166 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 3.6301 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 1.2601 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2683 0.3928 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6696 -4.0640 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 0.1331 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4193 -0.7282 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8246 -1.8667 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4685 -0.3351 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6602 -1.4984 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 13 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 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 25 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
20 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,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1
4.3 InChlKey
JPAUCQAJHLSMQW-XPORZQOISA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
4.5 lsomeric SMILES
CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=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
