3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
1.4464 -0.6295 0.8903 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1319 0.8842 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2049 2.2990 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 -0.2464 -1.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4955 3.0243 0.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 -2.8097 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4764 -2.9443 1.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5907 -1.6154 0.2508 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.1277 0.4555 -0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2696 -0.4357 -0.0317 N 0 3 0 0 0 0 0 0 0 0 0 0
3.0565 1.4754 -0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5162 0.0158 -0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0464 1.7154 0.8655 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3299 -0.9413 -0.1847 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9116 0.6925 0.8089 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7845 -2.3262 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1949 0.5599 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -0.7428 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 1.5358 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -1.0731 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 1.2056 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -0.0989 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 1.7658 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 -0.1533 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 1.6442 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7652 -0.9899 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 0.8496 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 2.1071 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 -0.0913 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 3.6531 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 -1.5210 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 2.5529 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 -3.7184 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 -2.1002 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2410 1.9903 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 12 1 0 0 0 0
4 29 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
M CHG 2 8 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12-/m0/s1
4.3 InChlKey
QSUILVWOWLUOEU-LIJGXYGRSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[N+](=O)[O-])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
