3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
6.9605 -0.3681 0.0906 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9471 1.4826 1.4014 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2136 2.5127 -1.8634 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 1.0871 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -1.4710 -1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7047 -1.7649 0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -1.6876 -0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 -0.5960 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 -1.6677 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6277 0.7347 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9272 -1.7968 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3705 -0.9371 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 2.2189 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5648 1.7242 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5893 2.0367 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3075 0.0524 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 -2.0151 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9046 1.3831 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3269 -1.8034 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1992 -2.1288 2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 -2.0222 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 2.1955 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 1.7062 1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 2.0240 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 1.5350 1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6788 -1.6844 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2845 1.6938 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 -1.3361 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7587 -1.1077 -3.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6147 -1.4660 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 -2.6473 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6872 -1.9739 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 3.1212 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 2.3665 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3033 2.7762 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 -2.1058 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6254 2.1652 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 -2.3011 3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 -2.1097 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 1.5743 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 2.1498 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 1.2752 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5423 -2.2516 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4980 -0.4873 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -1.0019 -3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 -1.9417 -3.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 -0.2047 -3.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 26 1 0 0 0 0
5 28 1 0 0 0 0
6 26 2 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
4.2 InChl
InChI=1S/C22H18Cl2FNO3/c1-2-28-22(27)20-5-3-4-18(26-20)11-15-10-16(23)8-9-21(15)29-13-14-6-7-17(24)12-19(14)25/h3-10,12H,2,11,13H2,1H3
4.3 InChlKey
WGOSUQFHQDEFND-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=CC(=N1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)F
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
