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
-0.0009 0.9964 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4319 -0.3030 -0.0008 O 0 5 0 0 0 0 0 0 0 0 0 0
7.4301 -0.3025 0.0012 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.8002 1.7995 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7985 1.7999 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -1.0424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1635 -1.0367 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5338 0.5734 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0
6.5320 0.5737 0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.5017 -0.6364 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -0.6362 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8211 0.7212 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 -1.5932 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5151 -1.5929 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 -0.2304 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1739 0.1648 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1721 0.1651 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 1.1217 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1571 1.1219 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8528 -1.1927 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8511 -1.1924 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9932 -2.0476 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0087 -2.0418 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0965 1.5210 -0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0949 1.5214 -0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2796 -2.6540 0.0010 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2789 -2.6541 -0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3730 2.1876 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3711 2.1879 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6171 -1.9657 0.0011 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6154 -1.9654 -0.0007 H 1 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
M ISO 8 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
1,3-bis(2,3,5,6-tetradeuterio-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)/i1D,2D,3D,4D,5D,6D,7D,8D
4.3 InChlKey
JEZZOKXIXNSKQD-PGRXLJNUSA-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
[2H]C1=C(C(=C(C(=C1NC(=O)NC2=C(C(=C(C(=C2[2H])[2H])[N+](=O)[O-])[2H])[2H])[2H])[2H])[N+](=O)[O-])[2H]
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
