3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-0.8492 0.9652 -2.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 0.4633 -0.3511 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 0.3095 0.8768 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 -2.9097 -0.3615 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 -0.4370 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7099 0.2248 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 1.1664 -0.6840 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4277 -0.1548 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 -1.8831 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 -0.1905 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 0.9304 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2366 -0.3290 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4169 1.9797 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 -0.5458 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 1.7629 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 0.5002 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -1.8525 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 1.4338 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5519 0.3857 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 -0.7985 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0319 2.2087 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5313 -0.3122 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1462 -0.8145 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 0.8785 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 -2.2259 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4791 -2.0345 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 -2.5667 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9544 0.8757 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6967 -0.6951 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9550 -0.5826 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 -1.1427 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 2.9672 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 1.0792 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3159 2.5872 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1040 -0.5919 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 1.0847 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 33 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 17 3 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile
4.2 InChl
InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3
4.3 InChlKey
YKKQAXQGZIBJFS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)N)C#N)O
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
