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
-0.6364 -2.8642 -0.9384 P 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 1.1331 -0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 -1.7970 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -3.8003 -0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5916 -3.8153 -0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 -2.2694 -2.3102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 2.9849 -2.0919 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0554 2.0399 -1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 0.0271 0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 0.8225 0.7477 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0689 0.9328 0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 2.2415 -1.1565 N 0 3 0 0 0 0 0 0 0 0 0 0
1.5476 -1.0796 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1344 -0.6464 0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9143 0.2934 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -0.2582 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 0.4293 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9177 1.4429 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6628 0.9049 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 0.4227 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 1.6393 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 1.6921 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 -0.4760 2.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4813 -1.4789 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 -1.9133 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 -0.3064 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 0.5613 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3831 -0.6001 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 -1.1789 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 -0.3967 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 1.3515 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 0.0419 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 1.6017 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4670 2.3818 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 1.8251 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5664 0.6686 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2534 2.2359 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 -1.4195 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4987 0.0003 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0130 -0.7180 2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 -4.5017 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -4.5034 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
4 41 1 0 0 0 0
5 42 1 0 0 0 0
7 12 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 20 2 0 0 0 0
11 22 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 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
20 23 1 0 0 0 0
21 22 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
M CHG 2 7 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-1-(2-methyl-5-nitroimidazol-1-yl)-3-morpholin-4-ylpropan-2-yl] dihydrogen phosphate
4.2 InChl
InChI=1S/C11H19N4O7P/c1-9-12-6-11(15(16)17)14(9)8-10(22-23(18,19)20)7-13-2-4-21-5-3-13/h6,10H,2-5,7-8H2,1H3,(H2,18,19,20)/t10-/m1/s1
4.3 InChlKey
CCDHHPOGWLYHAX-SNVBAGLBSA-N
4.4 Canonical SMILES
CC1=NC=C(N1CC(CN2CCOCC2)OP(=O)(O)O)[N+](=O)[O-]
4.5 lsomeric SMILES
CC1=NC=C(N1C[C@@H](CN2CCOCC2)OP(=O)(O)O)[N+](=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
