3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-6.2300 -2.7495 0.0507 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 0.5597 0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9604 -1.8436 -0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9706 0.1715 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 2.7671 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -0.7052 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 -0.7815 -1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 -1.7969 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 0.8140 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3510 -0.7235 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6746 1.3333 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1863 0.4600 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 1.4274 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1790 0.7197 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1951 1.6871 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 1.6043 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 0.5208 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 -0.7588 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 0.7890 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7692 -1.7703 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3623 -0.2224 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0457 -1.5020 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -1.6565 -2.0664 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9094 0.0998 -2.1460 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4656 -0.8831 -1.8228 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5891 -2.7764 0.4688 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2345 -1.6279 1.7555 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0795 -1.8904 0.4314 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5598 0.0048 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 1.7307 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8429 0.4474 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 2.1688 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -0.9920 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6667 1.7782 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9262 -1.8329 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 -2.7621 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3526 0.0005 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 10 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
M ISO 6 23 2 24 2 25 2 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-chlorobenzoyl)phenoxy]-3,3,3-trideuterio-2-(trideuteriomethyl)propanoic acid
4.2 InChl
InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)/i1D3,2D3
4.3 InChlKey
MQOBSOSZFYZQOK-WFGJKAKNSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C(=O)O)(C([2H])([2H])[2H])OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
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
