3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
2.3488 1.7611 -0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 -0.2680 0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 -2.4578 0.4558 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1476 -0.1810 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 -0.6970 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 1.2247 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6667 -0.6206 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 1.2979 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 0.7832 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1495 -0.0902 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 -1.1591 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 0.4068 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 -0.0752 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 -1.7148 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 1.5574 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 1.9526 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4295 -0.9128 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 -1.3391 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0994 2.3363 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 0.7205 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 1.4661 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 0.7848 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0217 0.5848 -1.8843 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4434 -1.0489 -1.4709 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8668 -0.7837 1.6491 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7974 -1.2879 1.5765 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2968 -2.9269 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7722 -3.0541 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 2.1282 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 29 1 0 0 0 0
2 12 2 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 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 12 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
M ISO 4 23 2 24 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[amino(dideuterio)methyl]cyclohexyl]-2,2-dideuterioacetic acid
4.2 InChl
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/i6D2,7D2
4.3 InChlKey
UGJMXCAKCUNAIE-KXGHAPEVSA-N
4.4 Canonical SMILES
C1CCC(CC1)(CC(=O)O)CN
4.5 lsomeric SMILES
[2H]C([2H])(C(=O)O)C1(CCCCC1)C([2H])([2H])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
