3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-4.8513 0.0638 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 1.0656 -1.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9445 -0.2439 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 0.8647 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 0.5470 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 -0.0420 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 -0.3597 0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3922 0.1950 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6857 -1.5700 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 -0.1160 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9152 0.9152 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -0.4104 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 0.6208 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 -1.8687 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5375 0.3386 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8081 -0.4082 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1343 1.0708 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 1.8046 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 0.0264 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0930 -0.5643 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6064 1.1273 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5915 0.3587 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4513 -2.3075 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7216 -2.0021 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 -1.4461 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 -0.4049 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 1.4298 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 -0.9279 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8895 0.9140 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2511 -2.4145 1.2907 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9504 -2.0625 0.9495 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8165 -2.2920 -0.3850 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4302 0.5155 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 33 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 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 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 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 3 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid
4.2 InChl
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/i3D3
4.3 InChlKey
HEFNNWSXXWATRW-PCXQMPHHSA-N
4.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O
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
