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
1.5240 -2.3071 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 2.3072 -0.5305 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 0.0001 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2476 0.1174 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2622 -0.1188 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -1.0146 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 1.0149 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6949 1.3864 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6926 -1.3863 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 -0.8776 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1193 0.8779 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8555 1.5236 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8533 -1.5233 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5687 0.3914 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 -0.3912 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 0.8411 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0578 -0.8425 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1763 2.2867 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 -2.2840 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -1.7512 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 1.7515 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2071 2.5117 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 -2.5116 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4732 0.4983 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 -0.4981 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 -2.4538 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 -3.1072 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 3.1075 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 2.4542 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 7 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 1 0 0 0 0
4 8 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-aminophenyl)methyl]aniline
4.2 InChl
InChI=1S/C13H14N2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8H,9,14-15H2
4.3 InChlKey
OHKOAJUTRVTYSW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC2=CC=CC=C2N)N
4.5 lsomeric SMILES
-
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
