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
-0.0072 -0.9991 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4231 0.3062 -0.0001 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.4199 0.3039 -0.0006 O 0 5 0 0 0 0 0 0 0 0 0 0
6.7941 -1.7970 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7887 -1.7987 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 1.0347 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 1.0391 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5259 -0.5712 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.5219 -0.5726 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4928 0.6349 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5089 0.6323 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5070 1.5924 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 1.5944 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 -0.7223 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8107 -0.7196 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 0.2277 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1656 -0.1643 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1620 -0.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8434 1.1928 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8413 1.1932 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 -1.1218 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 -1.1206 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0007 2.0398 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 2.0443 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 2.6534 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2659 2.6542 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -1.5231 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 -1.5200 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 1.9665 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6057 1.9661 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3663 -2.1876 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3605 -2.1867 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 19 1 0 0 0 0
12 25 1 0 0 0 0
13 20 1 0 0 0 0
13 26 1 0 0 0 0
14 21 2 0 0 0 0
14 27 1 0 0 0 0
15 22 2 0 0 0 0
15 28 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 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
22 32 1 0 0 0 0
M CHG 4 2 -1 3 -1 8 1 9 1
4. 国际命名与标识
4.1 IUPAC Name
1,3-bis(4-nitrophenyl)urea
4.2 InChl
InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)
4.3 InChlKey
JEZZOKXIXNSKQD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[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
