3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
3.8237 -0.0118 -0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.0086 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 0.0035 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4073 0.0097 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 1.2092 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 -1.2069 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9738 1.2046 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 -1.2114 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -0.0056 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 0.8833 1.3059 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7506 -0.8647 1.3062 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2015 0.8977 -1.1777 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1854 -0.8658 -1.1895 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1017 2.1589 0.2961 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0882 -2.1531 0.3014 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5052 2.1433 -0.2713 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4918 -2.1536 -0.2661 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7054 -0.0092 -0.5541 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0521 0.8134 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 0.0496 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 8 2 0 0 0 0
6 15 1 0 0 0 0
7 9 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
M ISO 8 10 2 11 2 12 2 13 2 14 2 15 2 16 2 17 2
M ISO 1 18 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethanamine
4.2 InChl
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/i1D,2D,3D,4D,5D,6D2,7D2
4.3 InChlKey
BHHGXPLMPWCGHP-NVLGFDPUSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCN
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])C([2H])([2H])N)[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