3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-5.9203 0.6504 0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -0.4693 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 -0.1997 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1380 -0.8223 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6120 0.1223 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 0.1537 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3924 -0.2453 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 -2.1723 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 0.3541 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 1.5170 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 -1.6086 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6588 -2.5647 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3741 0.7307 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8533 2.4731 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 2.0807 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2052 0.3657 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 -1.3059 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 0.6346 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 -1.0763 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 1.0142 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9659 -0.7061 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 1.1926 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6404 -0.5338 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 -2.9313 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0938 1.8859 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6169 -1.9380 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 -3.6157 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3593 0.4469 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 3.5249 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 2.8257 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 0.7514 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2565 -0.1366 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 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 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-naphthalen-1-ylbutan-1-amine
4.2 InChl
InChI=1S/C14H17N/c15-11-4-3-7-13-9-5-8-12-6-1-2-10-14(12)13/h1-2,5-6,8-10H,3-4,7,11,15H2
4.3 InChlKey
LVLWZMQPBAFKMY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2CCCCN
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
