3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-1.0313 -0.4410 1.9144 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3870 -2.7651 -2.4274 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 2.3196 -1.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9666 0.9443 -0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 2.5179 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 -0.0612 -1.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 -0.4665 -0.5968 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 1.8000 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5813 0.4270 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 2.3724 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3807 2.6679 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5325 -0.0782 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 -1.7109 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 2.1627 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 0.7897 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 2.4151 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3724 -1.8134 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4147 -2.8418 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 -0.1479 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5440 -0.3256 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 2.3446 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8358 -3.0469 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8783 -4.0752 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0887 -4.1778 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 -0.1763 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3360 0.0466 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6441 0.9335 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3028 -0.0104 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6772 0.2126 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6607 0.1841 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4918 1.7967 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7548 3.3997 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5805 -0.2631 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3331 3.7403 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 -1.1448 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0135 2.8384 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1493 0.3964 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -0.9733 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 -0.8098 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3547 2.9694 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 2.7515 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 -3.1440 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 -4.9665 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6708 -5.1382 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -0.3249 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 0.0728 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0685 -0.0320 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9559 0.3646 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7050 0.3136 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 16 2 0 0 0 0
6 27 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 29 2 0 0 0 0
26 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-oxo-2-phenylmethoxyethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
4.2 InChl
InChI=1S/C23H19Cl2NO4/c24-18-10-6-11-19(25)23(18)26-20-12-5-4-9-17(20)13-21(27)30-15-22(28)29-14-16-7-2-1-3-8-16/h1-12,26H,13-15H2
4.3 InChlKey
RLKZSYGBKCIRFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)COC(=O)CC2=CC=CC=C2NC3=C(C=CC=C3Cl)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
