3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-7.1677 -2.9104 -0.1781 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 0.6715 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 -0.2834 0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8903 0.3151 -1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5203 2.5472 0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 0.2339 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1323 1.2614 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -1.1288 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5839 0.0898 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5884 -1.0379 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9909 0.8561 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 -0.1950 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 2.1038 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 1.2426 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4659 -1.3458 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1163 -2.3052 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -0.0029 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8129 2.2960 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 1.4424 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1349 0.3522 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3669 -0.4604 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7952 0.2047 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3130 -1.4785 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7413 -0.8133 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0002 -1.6549 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 1.2877 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 2.2692 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8874 1.0426 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 -1.8294 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 -1.0794 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3976 -1.5805 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1741 -0.4267 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 -1.1659 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2203 2.9412 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9136 -1.9265 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7775 -0.4179 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3601 -1.9057 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4305 -2.8711 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5820 -2.0988 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9650 -2.9508 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9446 -0.8484 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 3.2772 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 -0.3261 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 0.8577 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5044 -2.1267 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 -0.9390 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 9 2 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
4.2 InChl
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
4.3 InChlKey
YMTINGFKWWXKFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(C)(C)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
