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
-1.2172 1.0745 2.7910 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 -0.5515 0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 1.5238 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 1.1802 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7237 -1.6513 -0.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 2.6482 -0.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8668 -3.2598 0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 -0.7007 -1.5764 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.6047 -0.7050 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9043 -0.4837 -0.4158 N 0 3 0 0 0 0 0 0 0 0 0 0
3.8331 0.5884 -0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7204 -0.8195 0.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6354 1.4507 -0.0669 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3410 -1.4178 -0.1663 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3164 0.7186 -0.3142 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1630 -2.7746 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 1.0317 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 0.7785 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 0.7832 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0961 0.2767 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7931 0.2814 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5901 0.0280 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 0.5506 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 -0.7854 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 1.7553 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 -1.5527 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 0.5852 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 -2.6826 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9005 -3.5001 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9577 1.2437 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 -1.6994 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 2.3995 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 -4.1207 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 0.9930 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 0.0855 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 0.1040 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 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
16 28 1 0 0 0 0
16 29 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
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 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,3R,4S,5S,6R)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H14ClNO8/c13-6-3-5(14(19)20)1-2-7(6)21-12-11(18)10(17)9(16)8(4-15)22-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
4.3 InChlKey
PJCVBKZRKNFZOD-RMPHRYRLSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)O[C@H]2[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
