3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
5.6710 1.8877 -1.0763 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5299 -0.1030 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 2.6073 -0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7992 -1.5189 0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2635 -2.6801 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 0.9020 -0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 0.4379 -0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 -0.0452 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 -0.9817 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 1.3945 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5471 -0.5030 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 1.8347 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 1.4045 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 -0.5118 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4858 0.4509 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 0.3138 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0246 -1.7808 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 -0.6032 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9399 1.5180 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1997 -0.1294 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3225 -2.2240 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4101 -1.3984 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 -0.5904 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2541 1.5306 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 0.4766 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5577 -1.6885 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1776 -0.3432 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 -1.9931 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 -1.0407 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 1.4740 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 2.0751 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 -0.5612 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 -1.1779 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 2.8479 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 1.8713 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9048 -0.3838 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1919 -2.4431 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 -1.4322 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 2.3508 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0575 0.5020 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4867 -3.2130 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4206 -1.7440 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 2.3583 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1286 0.5266 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3965 -2.2647 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 26 1 0 0 0 0
4 45 1 0 0 0 0
5 26 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-(2-chlorophenoxy)piperidine-1-carbonyl]amino]benzoic acid
4.2 InChl
InChI=1S/C19H19ClN2O4/c20-16-6-1-2-7-17(16)26-15-8-10-22(11-9-15)19(25)21-14-5-3-4-13(12-14)18(23)24/h1-7,12,15H,8-11H2,(H,21,25)(H,23,24)
4.3 InChlKey
KTLSGYCNUNMYAW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1OC2=CC=CC=C2Cl)C(=O)NC3=CC=CC(=C3)C(=O)O
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
