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
-4.4400 1.0023 0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 1.9064 0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8955 0.4690 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 -0.8027 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 -0.7284 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 -0.5916 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5708 -0.5179 0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3708 1.7204 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7710 0.6446 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 -1.1532 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 -0.2364 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2797 -1.0843 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 -0.1675 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3719 -1.3805 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 0.9197 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9558 0.3400 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5431 -1.6766 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 -0.9948 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8086 -0.8789 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3596 1.9931 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 1.5872 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 2.5758 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 1.4466 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 0.9215 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0648 -0.2671 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -1.5454 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2819 0.0912 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 -1.4202 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1451 0.2176 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3078 -0.9836 -1.7306 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9960 -2.4095 -0.7238 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4326 -1.4158 -0.4405 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7581 1.9298 0.4217 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
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)/i3D3
4.3 InChlKey
HEFNNWSXXWATRW-HPRDVNIFSA-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(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
