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
-6.5659 -2.3601 -0.1210 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 -0.0031 -0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2486 -1.3048 0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7550 -0.6284 -1.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 2.6785 0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 -0.4536 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3408 -1.6911 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0987 0.6872 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9782 0.3648 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 -0.7925 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 1.1144 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9626 -0.5825 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6854 1.6842 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3582 -0.2068 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 2.0600 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 1.5057 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 0.5374 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5279 -0.1515 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8107 0.3736 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 -1.0557 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 -0.5305 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2586 -1.2452 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 -2.4365 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -1.4652 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 -2.1749 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1441 0.8781 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8167 0.4539 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4360 1.6184 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 -1.6089 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 2.4366 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 -0.9734 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 3.0968 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 -0.0067 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 0.9282 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1308 -1.5153 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8790 -1.6057 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3841 -0.6678 -2.1097 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
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic 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)
4.3 InChlKey
MQOBSOSZFYZQOK-UHFFFAOYSA-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
-
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
