3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
1.2182 -1.3384 1.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8992 0.2595 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 0.2663 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 1.1616 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 -0.5622 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4305 -0.5244 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0991 -0.7553 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 2.5281 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 0.3761 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6534 0.4118 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 -1.3895 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 -0.4533 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 -1.3541 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6134 1.3737 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 0.0214 1.4530 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7177 1.2715 0.2552 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7185 0.7446 -1.6804 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3913 1.2523 -1.7726 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7024 -1.7650 -0.2484 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0681 -0.5432 -1.4723 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1462 -0.7496 -0.0807 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2894 2.4874 0.1102 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9683 2.9989 -0.0308 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8713 3.1835 -1.4061 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9977 1.0418 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -2.0952 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1122 -0.4368 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -2.0279 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 0.9296 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 2.3010 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4054 1.6487 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
M ISO 8 15 2 16 2 17 2 18 2 19 2 20 2 21 2 22 2
M ISO 2 23 2 24 2
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)benzamide
4.2 InChl
InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3/i1D3,2D3,4D2,5D2
4.3 InChlKey
MMOXZBCLCQITDF-IZUSZFKNSA-N
4.4 Canonical SMILES
CCN(CC)C(=O)C1=CC=CC(=C1)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N(C(=O)C1=CC=CC(=C1)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
