3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 18 0 1 0 0 0 0 0999 V2000
1.5439 1.4660 0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7283 -0.3890 -1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 -1.7690 0.8714 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 -0.0270 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -0.3302 0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7195 -0.6366 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 1.4778 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 0.2081 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0821 -0.4715 0.9463 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1622 0.1006 1.7421 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6015 -1.7246 -1.1315 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0761 -0.2300 -1.9276 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7583 -0.4208 -1.4129 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0715 1.9998 -0.5336 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7259 1.6663 -0.0066 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4563 1.9208 1.1976 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4473 -2.1759 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 -1.9359 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 1.8111 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 8 2 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
M ISO 8 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2
4. 国际命名与标识
4.1 IUPAC Name
2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoic acid
4.2 InChl
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/i1D3,2D3,3D,4D
4.3 InChlKey
KZSNJWFQEVHDMF-PIODKIDGSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)O)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(C(=O)O)N
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