3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
1.7152 2.2229 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 0.4669 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 -0.9114 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 0.8574 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0478 1.4139 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7047 -1.8586 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6813 -1.3019 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 -0.0972 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0395 -1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 1.0079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 -0.3473 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8648 2.4839 0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4810 -2.9233 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9517 -2.3558 -0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4008 0.2023 0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8320 -2.1953 -0.0001 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1757 1.7501 0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7380 -0.6627 -0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6988 2.4617 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 2.9695 0.0020 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 5 2 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
M ISO 7 12 2 13 2 14 2 15 2 16 2 17 2 18 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,5,6,7,8-heptadeuterionaphthalen-1-amine
4.2 InChl
InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2/i1D,2D,3D,4D,5D,6D,7D
4.3 InChlKey
RUFPHBVGCFYCNW-GSNKEKJESA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2N
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(C(=C2N)[2H])[2H])[2H])[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