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
3.7339 0.2746 -1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 0.0821 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -0.0239 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 -0.5865 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2018 -0.6302 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 1.5351 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -1.2738 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 1.1361 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6413 -0.2133 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 -0.3161 -0.0074 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8623 -1.3701 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 1.0398 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 0.3462 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 -0.4864 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 -1.6583 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 -0.1273 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 -1.7028 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 -0.5313 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7915 -0.2028 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 1.5510 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 2.1031 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 2.0721 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 -2.1865 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7847 2.1327 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4242 -1.3725 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 -2.3539 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 1.9542 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 1.4280 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8570 0.1815 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 -0.0803 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 1.2751 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 -0.1366 -2.0474 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
(1S)-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-/m0/s1
4.3 InChlKey
HZUDLUBTTHIVTP-VIFPVBQESA-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
