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
1.2072 -2.9405 0.6103 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 1.2611 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -0.4817 0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6975 -1.5333 0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 1.1094 -0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 -2.3922 -0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3320 1.6640 -0.3432 O 0 5 0 0 0 0 0 0 0 0 0 0
5.7510 -0.4749 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9464 0.4856 -0.1506 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.5050 -0.7753 0.3981 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8412 0.7154 0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5565 -1.0287 -0.7734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5564 1.5548 0.5327 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3351 -0.1077 -0.6911 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8402 3.0527 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 -0.2668 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7395 -1.3203 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2795 1.0343 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 -1.0708 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 1.2837 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5570 0.2312 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -1.1299 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 0.8994 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -0.8529 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9821 1.3271 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 -0.2325 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 3.6144 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 3.3599 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 3.3460 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2811 -1.3488 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4466 0.5352 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9482 -2.9394 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5938 1.8742 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7997 -1.9055 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 2.3110 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
3 16 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 12 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 22 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 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
M CHG 2 7 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5S,6S)-2-(2-chloro-4-nitrophenoxy)-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H14ClNO7/c1-5-9(15)10(16)11(17)12(20-5)21-8-3-2-6(14(18)19)4-7(8)13/h2-5,9-12,15-17H,1H3/t5-,9+,10+,11-,12-/m0/s1
4.3 InChlKey
QURSGHQPKUXLAD-MOBXTKCLSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(C=C(C=C2)[N+](=O)[O-])Cl)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=C(C=C(C=C2)[N+](=O)[O-])Cl)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
