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
3.6898 -1.7116 -0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 -0.5508 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2741 -1.4107 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1498 0.1115 0.7651 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.8725 -1.5944 1.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 0.4906 -1.3464 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0225 -0.4650 0.7384 N 0 3 0 0 0 0 0 0 0 0 0 0
2.6720 0.4575 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 0.0968 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6096 -0.4631 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 1.7314 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -0.3115 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 0.2223 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 -0.1098 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4729 2.0846 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 1.1640 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4289 1.3681 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 0.1456 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7814 1.3328 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 -2.5882 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 0.5937 -2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 -0.9802 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 1.3909 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 2.4665 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2319 -0.7709 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 3.0772 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0871 1.4405 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 2.1573 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5393 2.0835 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4851 -2.8136 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6906 -2.2075 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 -3.5344 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(2-methoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
4.2 InChl
InChI=1S/C13H12N2O5/c1-19-10-5-3-2-4-9(10)8-14-13(16)11-6-7-12(20-11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
4.3 InChlKey
VZQIZHBNJHJIOR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1CNC(=O)C2=CC=C(O2)[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
