3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
1.0415 0.6411 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -1.3196 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 1.0612 1.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0584 -3.0778 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 0.2012 -0.3565 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 -3.3918 1.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 1.0228 -0.3513 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5817 1.5433 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 1.0996 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 -0.4300 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 1.9158 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9499 1.5297 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 1.9769 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 0.6704 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 0.1051 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 -2.6329 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8951 -1.2386 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5543 0.3235 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 0.9443 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3660 2.5702 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0781 2.1378 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 0.4907 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -0.4796 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -0.7722 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 2.9622 -1.3017 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0390 1.8759 -2.2662 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3051 1.6025 -2.1732 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1961 0.5238 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9456 2.1945 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 2.9943 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0198 1.9659 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1166 1.3109 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8173 0.8964 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9940 -0.1361 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -2.0687 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2492 -1.3769 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9352 -1.3104 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3998 -0.4402 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3688 1.2994 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6043 0.2889 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -2.9769 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 -4.3906 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
M ISO 3 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
[2-(carbamoyloxymethyl)-2-(trideuteriomethyl)pentyl] N-propan-2-ylcarbamate
4.2 InChl
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/i4D3
4.3 InChlKey
OFZCIYFFPZCNJE-GKOSEXJESA-N
4.4 Canonical SMILES
CCCC(C)(COC(=O)N)COC(=O)NC(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CCC)(COC(=O)N)COC(=O)NC(C)C
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
