3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
1.5702 3.3124 2.1197 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 -1.2889 -0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 1.4946 0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 0.2160 -0.3072 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -0.0729 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9439 -0.9948 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6646 0.5901 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1329 -1.7103 1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 1.5936 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2754 -1.2733 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 0.3115 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3013 -0.6201 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 -0.6670 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 -3.0148 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2651 0.9544 -3.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 1.2456 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 2.0912 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1540 -2.1674 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 -1.0739 1.8752 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2029 -1.9263 2.7682 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1621 2.3529 -1.7660 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4524 2.1543 -1.5394 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5287 -1.9984 2.0737 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8061 0.8109 -0.8955 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3380 -0.8377 0.8615 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6569 -1.4110 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7184 -0.0291 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 -2.9286 -0.0082 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4597 -3.4035 1.5154 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2411 -3.7705 1.2157 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2019 0.4575 -3.4027 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0589 1.7214 -3.8813 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4677 0.2097 -3.1803 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1274 1.4735 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2139 2.6282 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 -1.6155 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 -2.9669 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9981 -2.6160 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
M ISO 8 19 2 20 2 21 2 22 2 23 2 24 2 25 2 28 2
M ISO 5 29 2 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(methoxymethyl)-N-[3,4,5-trideuterio-2,6-bis(1,1,2,2,2-pentadeuterioethyl)phenyl]acetamide
4.2 InChl
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3/i1D3,2D3,4D2,5D2,6D,7D,8D
4.3 InChlKey
XCSGPAVHZFQHGE-PTKGBVOGSA-N
4.4 Canonical SMILES
CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])C([2H])([2H])[2H])N(COC)C(=O)CCl)C([2H])([2H])C([2H])([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
