3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-1.9739 -2.8894 0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 -0.0838 1.8218 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 -2.0450 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9973 0.0316 -0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 -1.2189 -0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5112 -0.2248 0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 2.4515 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 -1.0550 0.7208 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4833 -0.2063 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5279 1.0885 -0.2343 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3497 0.6781 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6784 0.1973 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 -2.0437 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 1.0413 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 1.9761 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 0.1957 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 2.7919 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3595 1.0114 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6779 -0.1649 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9486 2.3095 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 -3.8412 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 -1.6677 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9626 0.4247 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 -0.8565 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3125 0.0744 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3868 0.7991 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5186 1.9253 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 1.0207 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 2.3679 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 -0.8100 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 2.5126 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 3.0975 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 3.8034 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3028 0.6364 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 2.9449 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2901 -3.3263 -1.1185 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9427 -4.4981 -0.8866 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2999 -4.4476 0.2607 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4207 -0.7636 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
M ISO 3 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(trideuteriomethoxy)propan-2-yl]amino]butanoic acid
4.2 InChl
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1/i1D3
4.3 InChlKey
IAOZJIPTCAWIRG-JRDZZGLNSA-N
4.4 Canonical SMILES
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=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
