3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
-4.5135 0.4362 0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5549 -2.5080 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0100 -0.3271 0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 0.6553 -1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 1.1803 0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 -0.9576 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 -1.7339 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 -1.2526 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 1.8562 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 0.9045 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7479 2.3669 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1988 -1.2033 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 1.8473 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0648 1.3882 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 1.3704 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 0.9112 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8799 0.3013 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 1.2954 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1198 -1.4373 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8865 -0.5351 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7938 0.3315 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0273 -0.5706 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0494 -1.4196 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2948 -2.3829 -2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8798 -0.5168 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1062 -2.8016 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 -1.6701 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0264 -1.3904 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 -0.5668 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 -2.2673 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 -1.2020 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 3.1399 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 2.8840 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 2.2127 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3905 1.3934 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5020 1.3926 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 0.5727 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 1.7866 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 1.0225 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 -0.6378 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 -2.0945 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 -1.8815 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3172 -2.7724 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6094 -3.2299 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3142 -1.5098 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6863 0.1870 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 -0.2189 3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5135 -2.6415 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 48 1 0 0 0 0
3 12 2 0 0 0 0
4 18 2 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 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
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
4.3 InChlKey
BNFRJXLZYUTIII-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C
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
