3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
5.0178 -1.1118 -2.2115 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3377 2.6239 0.2807 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 -2.6797 0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5146 2.5672 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 -2.1017 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7136 -0.2693 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9547 -0.6773 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 0.1612 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 -0.8687 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 -0.0779 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 -2.0675 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3428 -2.2589 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 -2.8584 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0447 0.0504 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3587 1.0801 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 0.8583 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4954 1.8881 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 1.7771 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 -0.8954 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 0.0212 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1119 -0.0055 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2431 0.9272 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 -2.9446 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1931 0.8737 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 1.8064 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2994 1.7796 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4050 2.4022 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5993 1.0061 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1829 -2.9385 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 -3.9421 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 -0.6523 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 1.1780 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 0.7484 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8465 0.7223 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 2.6010 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4959 0.9578 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 -3.6566 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 -2.0229 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8572 -3.3878 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9617 0.8660 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4084 2.5108 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2302 3.1076 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8422 1.3982 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9230 2.6615 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 26 1 0 0 0 0
3 11 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 19 2 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 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 24 1 0 0 0 0
22 25 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-4-fluoro-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]benzamide
4.2 InChl
InChI=1S/C21H17ClFNO3/c1-26-16-7-3-13(4-8-16)18-12-15(6-10-20(18)27-2)24-21(25)17-9-5-14(23)11-19(17)22/h3-12H,1-2H3,(H,24,25)
4.3 InChlKey
RWSCJEILSRMTEH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C=CC(=C2)NC(=O)C3=C(C=C(C=C3)F)Cl)OC
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
