3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
2.6846 -1.3192 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 0.8137 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 0.4206 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4352 -0.8298 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 1.2646 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4408 -0.8456 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -0.4127 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5435 1.6735 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 -0.4281 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 0.4313 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 -1.6681 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3217 0.4152 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -0.0959 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1395 0.5804 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6477 -1.4195 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 2.1604 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 -1.4467 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -1.3180 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 0.1686 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 2.3028 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3314 2.2905 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 0.1423 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 -1.3340 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 0.1483 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1240 1.0313 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 -2.5792 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 -1.9882 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 0.1317 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 1.0036 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9709 1.8062 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3000 1.0467 -0.9872 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9258 -0.1580 0.1682 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1904 1.3433 0.7708 H 1 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 3 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 10 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 12 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
M ISO 3 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
N-(1-adamantyl)-2,2,2-trideuterioacetamide
4.2 InChl
InChI=1S/C12H19NO/c1-8(14)13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3,(H,13,14)/i1D3
4.3 InChlKey
BCVXYGJCDZPKGV-FIBGUPNXSA-N
4.4 Canonical SMILES
CC(=O)NC12CC3CC(C1)CC(C3)C2
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)NC12CC3CC(C1)CC(C3)C2
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
