3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-0.1569 0.6412 2.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0332 2.5591 -1.5958 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3024 -0.8014 -0.2809 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2428 -0.8425 -0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0172 1.3243 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 0.3422 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 -1.6304 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3024 0.5151 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 0.4755 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 -0.4557 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -0.4982 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 1.6463 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 -1.5975 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 -1.6780 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -1.8956 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0483 -2.5774 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 1.1122 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 0.2885 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 0.2484 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1350 1.0421 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 -1.3689 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 0.1211 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 0.0496 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3360 -1.4131 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 2.2681 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9514 2.2398 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 -2.5334 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 -1.8514 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -1.0238 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3946 -1.1336 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 -1.9316 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5015 -2.6155 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 3.0829 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 2.3395 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 1.1709 3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 35 1 0 0 0 0
2 5 1 0 0 0 0
2 33 1 0 0 0 0
2 34 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 13 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 14 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-5,7-dimethyladamantan-1-ol
4.2 InChl
InChI=1S/C12H21NO/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h14H,3-8,13H2,1-2H3
4.3 InChlKey
HSRBAOBUCHCHTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC12CC3(CC(C1)(CC(C2)(C3)O)N)C
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
