3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
6.4098 -0.2985 -0.3540 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 0.8105 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1474 0.5142 0.1543 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.3811 -1.5360 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 -0.5988 -0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 1.4808 0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1797 -0.2931 0.0527 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.6843 0.2241 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 -0.3089 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 0.1953 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 -2.0378 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3754 1.4741 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 0.5560 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 -0.7541 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 1.6054 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6625 0.0345 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 -1.0149 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2107 1.3447 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6648 -1.3976 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 -0.9891 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1725 -0.8136 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 -2.4081 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 -2.4855 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2604 -2.3097 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9327 2.3945 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7246 -1.6168 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4968 2.6281 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 -2.0427 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 2.1757 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1392 -2.3451 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3114 -0.9201 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7329 -1.6063 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole
4.2 InChl
InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3
4.3 InChlKey
MIWWSGDADVMLTG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CN=C1COC2=CC=C(C=C2)SC)[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
