3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-2.0819 -0.3147 0.6280 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7096 0.1705 0.8017 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0626 0.0137 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 1.6223 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 -0.0182 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 0.1980 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 -1.7755 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2937 1.1687 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 -1.2342 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 1.1396 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -1.2634 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 -0.0765 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 0.1878 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3135 0.1819 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 -0.4014 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1897 -0.9120 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 0.8224 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 1.9519 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 1.7287 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 2.3228 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 1.2435 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 -0.3697 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 -2.1398 0.6253 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5839 -2.2451 -0.1950 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6765 -2.1604 1.5730 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7977 2.1227 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 -2.1654 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 2.0636 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1090 -2.2101 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 -0.0992 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3779 0.1765 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 3 0 0 0 0
14 31 1 0 0 0 0
M ISO 3 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine
4.2 InChl
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/i3D3
4.3 InChlKey
MEZLKOACVSPNER-HPRDVNIFSA-N
4.4 Canonical SMILES
CC(CC1=CC=CC=C1)N(C)CC#C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CC#C)C(C)CC1=CC=CC=C1
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
