3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
2.8212 -1.2293 0.1815 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 -0.0106 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1073 0.0392 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4046 1.2517 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4191 -1.2678 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4158 0.0255 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 1.2347 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 -1.2777 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 1.2813 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -1.2255 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 -0.0192 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2609 -0.0241 -0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9041 1.2217 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 0.0647 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8354 2.1372 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 -2.1693 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 0.9199 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 -0.8408 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3440 1.2427 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 2.1671 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4961 -2.1953 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 -1.3341 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 1.3128 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2892 2.1921 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 -2.1194 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 -1.2376 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 -0.0100 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8211 -0.0448 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4889 -0.0428 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 2.1483 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 1.3029 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 1.1913 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -1.1766 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5862 -2.0458 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 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
1-(1-adamantyl)ethanamine
4.2 InChl
InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
4.3 InChlKey
UBCHPRBFMUDMNC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C12CC3CC(C1)CC(C3)C2)N
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
