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
-0.6899 -0.4338 0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 1.3305 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 2.1174 -0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3267 -0.5583 0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 3.1466 0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1092 -2.9642 0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 -2.8315 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8316 -0.8018 -2.3633 O 0 5 0 0 0 0 0 0 0 0 0 0
3.0890 0.9964 -2.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5512 0.0574 -1.8011 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.9146 1.3790 0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0912 -0.1052 -0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4919 1.8500 -0.1169 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9573 -0.9268 0.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4547 0.9016 0.4849 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9732 -2.3256 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 0.6000 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7641 -0.0361 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 0.4973 1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8468 -0.7746 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -0.2411 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0701 -0.8771 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 1.5861 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1486 -0.2511 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 1.9474 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9913 -0.9737 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 0.9483 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6192 1.9712 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 3.0808 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2873 -0.4419 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 1.0013 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -3.8849 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5253 -1.2758 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 -0.3171 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 -1.4511 1.8242 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 30 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 16 1 0 0 0 0
6 32 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 18 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 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 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,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-4-2-1-3-5(6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
4.3 InChlKey
UADVJQJTJSOJOQ-GOVZDWNOSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C(=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
