3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-5.7497 -3.0185 0.2413 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3345 0.6037 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 2.8194 0.6775 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7063 -2.0705 0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 0.1783 0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6796 -0.7729 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 1.8177 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7226 1.4968 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 0.8969 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 0.5959 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 -1.5384 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 -1.2600 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 1.2134 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 1.4804 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3384 0.9135 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 1.1804 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2019 -0.8126 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 -0.1787 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 0.2531 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -1.2956 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 -0.8639 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 -1.6383 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 2.2948 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5137 -2.5654 -1.1295 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4316 -1.0719 -2.0596 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0388 -1.6256 -1.1064 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4764 -2.2540 1.6570 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3560 -0.5945 2.2334 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9986 -1.3577 1.3782 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5228 1.2285 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5865 1.6947 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 0.7194 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 1.1939 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 0.0781 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 0.8337 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 2.9637 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 -1.8898 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8363 -1.1209 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6870 -2.0709 0.2112 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 7 1 0 0 0 0
3 36 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 17 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
M ISO 6 24 2 25 2 26 2 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(4-chlorophenyl)-hydroxymethyl]phenoxy]-3,3,3-trideuterio-2-(trideuteriomethyl)propanoic acid
4.2 InChl
InChI=1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21)/i1D3,2D3
4.3 InChlKey
ASDCLYXOQCGHNT-WFGJKAKNSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C(=O)O)(C([2H])([2H])[2H])OC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)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
