3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-4.2016 -2.4748 0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6736 1.7319 1.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 -2.1819 -0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 -0.2123 0.2061 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1887 0.6221 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9681 0.4640 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 1.2474 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 1.5610 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 -0.0029 1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 2.1838 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 2.3419 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 1.0808 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 -1.7077 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 0.1334 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 -0.6253 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -0.0169 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 -1.5342 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 -0.9259 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3016 -1.6846 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 0.0526 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8581 -0.2629 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 1.6976 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0692 -0.3917 2.3753 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9553 1.0619 1.8792 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7554 -0.5165 1.8676 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8522 2.7956 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 3.0731 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2188 -0.5440 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 0.5597 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8992 -2.1254 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4935 -1.0433 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0440 -2.3923 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0326 -3.4270 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 33 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 11 2 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 11 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
M ISO 3 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
2-(3-benzoylphenyl)-3,3,3-trideuteriopropanoic acid
4.2 InChl
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/i1D3
4.3 InChlKey
DKYWVDODHFEZIM-FIBGUPNXSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)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
