3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
2.3866 -0.0818 0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 -0.3078 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 0.5205 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7417 1.3249 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2661 -0.9393 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4249 0.2737 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1689 1.5977 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 -2.4033 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 1.0500 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1231 -0.7249 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 0.8222 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 -0.9528 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0837 -0.1792 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 -1.3533 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -0.1027 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 0.3130 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 1.5968 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 1.6538 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 1.9694 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -0.6790 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 -0.8395 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 1.1736 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 1.2181 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 2.6793 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 -2.6711 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0194 -2.6909 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 -3.0221 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 1.8305 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 -1.3337 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 1.4240 -1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 -1.7330 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1252 -0.3570 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 6 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-diethyl-2-phenylethanamine
4.2 InChl
InChI=1S/C12H19N/c1-3-13(4-2)11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
4.3 InChlKey
WPABBAJWZPZLPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCC1=CC=CC=C1
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
