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
0.7862 -0.6122 0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5516 1.2030 -0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1667 1.7199 0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 -1.1591 0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 2.6042 -1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8001 -3.3521 0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5583 1.0074 2.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 0.9419 2.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 0.8613 -0.3737 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1968 -0.4605 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8144 1.5321 -0.3018 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0044 -1.3318 -0.0074 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6950 0.5461 -0.6358 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9278 -2.6048 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 0.4713 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 0.2302 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 -0.0297 -1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 -0.5172 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0483 -0.7769 -2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9727 -1.0206 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3898 0.7476 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4883 0.7118 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 -0.2557 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 1.9726 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 -1.6246 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 0.2564 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -2.3779 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 -3.2264 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 1.2602 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4281 -1.3515 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 2.2333 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 -2.7873 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 0.1655 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 -0.7348 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 -1.1657 -3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8650 -1.6041 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 1.3556 3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 11 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 21 1 0 0 0 0
7 37 1 0 0 0 0
8 21 2 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
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 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
2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
4.2 InChl
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13?/m1/s1
4.3 InChlKey
TZPBMNKOLMSJPF-TWEVDUBQSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)C(=O)O)OC2[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
