3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
3.8553 -1.5839 -0.2034 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7847 3.3067 0.2841 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1665 3.7220 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 -4.7572 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4429 -3.4164 1.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 2.6901 0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 -1.8735 -0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 1.3767 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6446 0.3900 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 -0.2956 -0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 -3.7036 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -2.4871 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6891 2.6787 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 2.6542 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 -4.3929 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 -2.4060 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 -4.3540 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7861 -3.7848 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8898 -1.7978 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 3.7709 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 1.5742 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4022 3.7586 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 1.5619 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 1.6662 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 -0.5266 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5538 2.6421 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5328 1.0570 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3914 2.0352 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3022 1.0017 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 -4.1095 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9698 -0.2643 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4608 2.0979 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3346 -0.5446 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8258 1.8175 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2628 0.4963 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 -5.4034 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 -1.8611 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 -3.9865 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7588 -5.4372 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6150 -4.3321 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 -0.8068 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 4.6371 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4945 0.7276 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 3.6105 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 4.6179 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 0.7006 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0051 -2.5210 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 0.5586 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 1.1943 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2142 3.1459 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6918 -1.5686 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5498 2.6268 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3256 0.2781 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5075 -4.5968 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 28 1 0 0 0 0
3 26 2 0 0 0 0
4 30 1 0 0 0 0
4 54 1 0 0 0 0
5 30 2 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 47 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 48 1 0 0 0 0
9 24 2 0 0 0 0
9 25 1 0 0 0 0
10 25 2 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 22 2 0 0 0 0
14 23 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 30 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
28 29 2 0 0 0 0
29 49 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
32 50 1 0 0 0 0
33 35 1 0 0 0 0
33 51 1 0 0 0 0
34 35 2 0 0 0 0
34 52 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetic acid
4.2 InChl
InChI=1S/C25H19ClFN5O3/c26-19-3-1-2-4-21(19)31-24(35)16-7-11-17(12-8-16)29-23-20(27)14-28-25(32-23)30-18-9-5-15(6-10-18)13-22(33)34/h1-12,14H,13H2,(H,31,35)(H,33,34)(H2,28,29,30,32)
4.3 InChlKey
GXSQWRDYEMYDPB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)NC(=O)C2=CC=C(C=C2)NC3=NC(=NC=C3F)NC4=CC=C(C=C4)CC(=O)O)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
