3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
5.0834 -0.6419 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 1.5301 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3663 1.7481 0.3436 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.2193 2.1396 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 0.5837 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 -0.5772 0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0296 -2.2708 -0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 1.3313 0.3853 N 0 3 0 0 0 0 0 0 0 0 0 0
1.5201 1.3988 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 0.6391 -0.8609 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8647 -0.6010 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 1.3697 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4118 0.1499 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 -1.4290 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 0.4953 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7739 -1.9148 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 -0.0313 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7401 -1.1012 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 -2.8183 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8907 1.7660 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 2.2975 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -0.1881 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -0.3003 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0054 -1.2558 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 2.2223 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 1.7589 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 0.9302 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -0.5541 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 -1.8282 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2197 -2.2796 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6882 1.0622 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 0.1618 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 2.3227 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8171 -1.0958 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 -2.5629 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -2.7929 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 -3.8516 -0.1397 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 10 1 0 0 0 0
2 33 1 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 16 2 0 0 0 0
7 18 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
M CHG 2 3 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
1-(2-methyl-5-nitroimidazol-1-yl)-3-morpholin-4-ylpropan-2-ol
4.2 InChl
InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3
4.3 InChlKey
GAZGHCHCYRSPIV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C(N1CC(CN2CCOCC2)O)[N+](=O)[O-]
4.5 lsomeric SMILES
-
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
