3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 1 0 0 0 0 0999 V2000
-4.0418 0.4481 -1.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0810 -1.1618 0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 0.3795 -0.9842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 0.0529 1.9671 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 0.8560 0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 -1.3777 0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 0.7994 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6623 -0.5470 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 0.6829 0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5211 -0.3760 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6079 -0.1220 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6504 -0.1170 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1299 2.2064 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 -1.7236 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5034 1.3985 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5406 1.3645 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 -1.1530 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -1.1088 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 1.6838 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8883 -1.3572 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 0.1496 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 1.3820 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9634 0.0922 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 0.5827 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4121 0.5778 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 -0.0733 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2141 2.2144 1.1724 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9794 2.8060 -0.3293 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9212 2.6826 1.1605 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0207 -1.2520 1.7980 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9708 -1.4836 0.2861 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0392 -2.8058 0.9769 H 1 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 26 1 0 0 0 0
2 11 2 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
M ISO 6 27 2 28 2 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-5-[[N,N'-bis(trideuteriomethyl)carbamimidoyl]amino]pentanoic acid
4.2 InChl
InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1/i1D3,2D3
4.3 InChlKey
HVPFXCBJHIIJGS-BGUMHVNPSA-N
4.4 Canonical SMILES
CNC(=NC)NCCCC(C(=O)O)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])NC(=NC([2H])([2H])[2H])NCCC[C@@H](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
