3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
4.7855 -0.0003 -1.4257 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7774 0.0003 -1.4353 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0135 0.0001 1.6783 C 1 0 0 0 0 0 0 0 0 0 0 0
1.2591 0.0002 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 -0.0001 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 1.2081 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 -1.2082 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 -1.2079 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 1.2078 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 1.2081 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 -1.2081 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 -1.2079 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0132 1.2079 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 0.0001 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 -0.0001 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0076 0.8657 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 -0.8654 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 2.1561 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4014 -2.1566 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3989 -2.1558 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 2.1563 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 2.1560 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -2.1560 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 -2.1558 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 2.1558 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2110 0.8750 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -0.8759 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2017 -0.8752 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2012 0.8758 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 12 2 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
M ISO 1 3 13
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-aminophenyl)(113C)methyl]aniline
4.2 InChl
InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2/i9+1
4.3 InChlKey
YBRVSVVVWCFQMG-QBZHADDCSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)N)N
4.5 lsomeric SMILES
C1=CC(=CC=C1[13CH2]C2=CC=C(C=C2)N)N
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
