3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
3.4132 -0.5571 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 -1.0336 0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 -1.9216 0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 -0.4026 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 0.8372 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 0.7521 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 -0.1665 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 -1.6934 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 0.5936 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9358 0.5059 0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5173 0.2276 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 1.1971 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8659 0.1484 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 1.1180 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 1.3339 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4466 -0.9392 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 1.0386 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1592 1.7234 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6921 -1.0064 0.1913 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3176 -0.0345 -1.2484 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4426 0.7219 0.3565 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2129 -1.6007 -1.7306 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8030 -2.5313 -0.3409 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1464 -1.9820 -0.3526 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1945 0.8884 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -0.1202 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 1.6071 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -0.2625 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 1.4688 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9191 -1.3364 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6457 0.9132 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 2.3670 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 1.3622 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0948 -1.9654 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
M ISO 6 19 2 20 2 21 2 22 2 23 2 24 2
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
4.2 InChl
InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)/i2D3,3D3
4.3 InChlKey
UJHKVYPPCJBOSG-XERRXZQWSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CC1=CC=C(C=C1)C(C)C(=O)O)(C([2H])([2H])[2H])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
