3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
3.7284 0.2735 1.2206 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 0.0793 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 -0.0261 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 -0.6298 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1988 -0.5812 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1435 1.5358 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 -1.2747 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 1.1353 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -0.2121 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 -0.3136 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8629 -1.3696 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0272 1.0403 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 0.3429 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -0.5266 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 -1.7032 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 -0.2040 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 -1.6532 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 -0.4776 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 -0.1195 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 1.5597 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8233 2.0694 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 2.1031 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 -2.1863 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 2.1317 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 -1.3719 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 -2.3532 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 1.9551 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 -0.0844 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 0.1745 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 1.4252 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6030 1.2855 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7368 0.1226 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-(4-tert-butylphenyl)ethanamine
4.2 InChl
InChI=1S/C12H19N/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9H,13H2,1-4H3/t9-/m1/s1
4.3 InChlKey
HZUDLUBTTHIVTP-SECBINFHSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C(C)(C)C)N
4.5 lsomeric SMILES
C[C@H](C1=CC=C(C=C1)C(C)(C)C)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
