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
4.7244 -0.2050 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 0.6123 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -0.4907 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 0.0014 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 1.2982 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 -1.0922 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 0.4078 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 1.5013 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -0.8890 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6333 0.9240 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 -1.5488 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 -0.2878 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -0.1902 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -0.1842 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8706 0.0110 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8707 0.0172 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5608 0.1148 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 2.1810 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 -2.1195 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 2.5148 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4636 -1.7818 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6804 0.6009 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5007 1.5431 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 1.5388 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3632 -1.5426 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 -2.0972 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 -2.1035 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9617 -0.2707 2.1535 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9617 -0.2599 -2.1554 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4080 0.0868 2.1484 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4081 0.0977 -2.1487 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6355 0.2714 0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 3 2 0 0 0 0
2 7 1 0 0 0 0
3 12 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 9 2 0 0 0 0
6 19 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
M ISO 5 28 2 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-4-[(2,3,4,5,6-pentadeuteriophenyl)diazenyl]aniline
4.2 InChl
InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/i3D,4D,5D,6D,7D
4.3 InChlKey
JCYPECIVGRXBMO-DKFMXDSJSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])N=NC2=CC=C(C=C2)N(C)C)[2H])[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
