3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
5.9511 0.9612 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9473 0.9590 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7457 -1.0437 -0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7403 -1.0463 0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1831 2.1197 0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 2.1175 -0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 0.0724 -0.4344 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3609 0.0750 0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 0.2591 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 0.2581 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4005 -0.8857 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3952 -0.8869 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 -0.2403 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 -0.2430 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 0.6102 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6083 0.6106 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 -1.7425 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 -1.7427 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1885 -1.4099 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1829 -1.4088 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0880 0.1296 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0835 0.1264 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 1.1761 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 1.1751 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 1.5227 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 1.5225 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9066 -2.6432 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8999 -2.6436 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 -2.0699 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4862 -2.0655 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5566 -0.1880 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8112 0.7227 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5516 -0.1920 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8073 0.7191 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7772 -0.5925 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -0.5896 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
8 36 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
14 20 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N'-bis(1,3-benzodioxol-5-yl)oxamide
4.2 InChl
InChI=1S/C16H12N2O6/c19-15(17-9-1-3-11-13(5-9)23-7-21-11)16(20)18-10-2-4-12-14(6-10)24-8-22-12/h1-6H,7-8H2,(H,17,19)(H,18,20)
4.3 InChlKey
PYXWANNKJGOAPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)NC(=O)C(=O)NC3=CC4=C(C=C3)OCO4
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
