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
4.8780 -0.7417 -0.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 1.8878 1.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 -3.1944 0.2926 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.2647 -1.8347 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4044 0.5931 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9967 0.3176 -0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 0.3669 -0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 -2.0343 0.0705 N 0 3 0 0 0 0 0 0 0 0 0 0
1.5349 1.4896 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 0.9558 0.9019 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5856 1.3107 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -0.5505 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 0.8084 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 0.3524 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -1.4648 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 1.0816 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3969 -0.9660 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 -0.9103 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 2.5329 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 2.4701 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9356 1.7014 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 0.0261 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 1.7428 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 2.1276 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 -1.1365 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3611 -0.1987 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0581 0.1409 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6326 1.7832 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3915 0.8711 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9834 -0.0302 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 -2.2837 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 -1.9101 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 1.4602 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4671 -1.7211 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 3.0617 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6294 2.7320 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0753 2.9582 -0.7503 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
(2R)-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/t10-/m1/s1
4.3 InChlKey
GAZGHCHCYRSPIV-SNVBAGLBSA-N
4.4 Canonical SMILES
CC1=NC=C(N1CC(CN2CCOCC2)O)[N+](=O)[O-]
4.5 lsomeric SMILES
CC1=NC=C(N1C[C@@H](CN2CCOCC2)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
