3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
0.5768 -1.1799 1.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0088 0.0095 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2894 -0.2274 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 -0.7901 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5514 1.3934 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 -0.0430 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -0.7699 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6558 -0.0361 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5548 2.2397 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 -1.4688 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2042 1.2462 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -1.1298 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5509 1.4347 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 -0.9414 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 2.4376 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8948 -2.5156 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3491 0.3410 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -0.4526 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -1.8506 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 1.4420 0.8606 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3629 1.8474 -0.6889 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0654 0.5040 0.0945 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2855 0.3966 -1.4886 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0516 0.3869 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 3.1891 1.3432 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4323 2.4970 0.4562 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8825 1.7495 1.9807 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8918 -1.4591 -0.8431 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3142 -2.0628 -1.3192 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7581 -1.9809 0.4050 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9950 2.4266 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 -1.7832 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5062 2.5149 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 2.3743 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 3.3709 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1663 -2.6887 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 -2.7237 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -3.2563 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3976 0.4877 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
M ISO 8 20 2 21 2 22 2 23 2 25 2 26 2 27 2 28 2
M ISO 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-N-(2,6-dimethylphenyl)acetamide
4.2 InChl
InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/i1D3,2D3,5D2,6D2
4.3 InChlKey
NNJVILVZKWQKPM-JKSUIMTKSA-N
4.4 Canonical SMILES
CCN(CC)CC(=O)NC1=C(C=CC=C1C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N(CC(=O)NC1=C(C=CC=C1C)C)C([2H])([2H])C([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
