3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-4.3668 0.0883 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3671 0.0880 -0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 2.5358 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 2.5365 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 0.5128 0.9634 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 0.5142 -0.9644 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 0.3052 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4007 0.3067 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 -0.5142 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 -0.5138 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 1.6018 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 1.6026 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0861 -1.7566 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0857 -1.7565 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2186 -1.9627 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 -1.9637 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 -0.8117 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9661 -0.8128 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8671 1.2780 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3038 -0.2187 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8689 1.2796 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 -0.2163 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 -0.1860 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 -0.1845 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2725 -2.4433 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 -2.4429 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 -2.8402 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4574 -2.8417 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9004 -0.4926 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8994 -0.4945 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N'-bis(furan-2-ylmethyl)oxamide
4.2 InChl
InChI=1S/C12H12N2O4/c15-11(13-7-9-3-1-5-17-9)12(16)14-8-10-4-2-6-18-10/h1-6H,7-8H2,(H,13,15)(H,14,16)
4.3 InChlKey
XRURWFXKCKASSN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)CNC(=O)C(=O)NCC2=CC=CO2
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