3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.2671 1.2809 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 -0.6600 -0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 -0.0449 -0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0269 2.1240 -1.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 3.9818 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9204 -3.1587 1.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8429 1.0366 0.6339 O 0 5 0 0 0 0 0 0 0 0 0 0
6.0189 -0.8772 -0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 -2.1483 -0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 0.0672 0.0259 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.3056 -0.7969 0.2566 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1981 -0.0382 -0.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3648 1.4192 -0.2873 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0091 2.0674 0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9928 -0.0447 0.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1632 3.4592 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8870 -3.2152 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 -0.0172 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 -4.5138 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 1.0489 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9422 -1.0559 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1315 1.0765 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 -1.0284 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9198 0.0378 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 -0.8615 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 -0.0891 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0092 1.4649 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 2.1706 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 -0.5569 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7087 3.4248 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6829 4.1395 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 -2.3065 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8558 -0.6241 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8750 1.6765 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4382 3.3864 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -5.3041 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -4.7865 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 -4.4133 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1588 1.8768 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4822 -1.8886 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 1.9251 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9076 -1.8548 -1.2287 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 12 1 0 0 0 0
2 33 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 16 1 0 0 0 0
5 35 1 0 0 0 0
6 17 2 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
M CHG 2 7 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1
4.3 InChlKey
OMRLTNCLYHKQCK-KSTCHIGDSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)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
