3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 30 0 0 0 0 0 0 0999 V2000
2.7385 -0.0002 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 0.0029 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7868 0.7684 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 0.6849 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 -1.4559 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 0.7691 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7439 0.6858 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 -1.4498 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 1.4454 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -0.6838 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3010 -0.7669 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 1.3133 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 1.1706 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 -2.4883 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 1.8045 1.2233 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1237 0.3088 2.1544 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1110 0.1647 -2.1783 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1099 1.7191 -1.3491 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1232 -1.9627 0.9417 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1190 -2.0200 -0.8193 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3974 1.4689 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9601 2.4875 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 -1.1740 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3887 -0.6977 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 -0.7823 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 -1.3168 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0819 -0.4234 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0873 0.9576 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 27 1 0 0 0 0
1 28 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
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 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 13 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 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
M ISO 6 15 2 16 2 17 2 18 2 19 2 20 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,8,8,9,9-hexadeuterioadamantan-1-amine
4.2 InChl
InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/i4D2,5D2,6D2
4.3 InChlKey
DKNWSYNQZKUICI-KETLRHEYSA-N
4.4 Canonical SMILES
C1C2CC3CC1CC(C2)(C3)N
4.5 lsomeric SMILES
[2H]C1(C2CC3CC(C2)C(C1(C3([2H])[2H])N)([2H])[2H])[2H]
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
