3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-7.1456 -0.1481 -0.4641 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 6.4326 -0.2416 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 5.2377 -2.0187 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8904 4.8601 -0.8156 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 0.3775 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 -3.0441 -1.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9101 -1.0006 -1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7949 0.4180 0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 0.5470 0.1602 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2239 -2.7501 0.3270 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 -2.4288 1.0095 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 -3.3787 -0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 -2.7469 -0.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 -0.1230 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -1.4566 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 -1.5869 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 -2.1853 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -2.1868 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7866 -0.1307 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 1.9412 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5075 0.7097 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 2.8443 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -2.4276 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 -2.4635 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 2.3858 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 4.1923 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 -3.1799 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 3.7337 2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3102 -3.2004 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 4.6369 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 -2.7399 1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5062 -2.3982 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 5.1579 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7246 -1.0049 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 -1.3805 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 -0.6756 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1936 -2.0393 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5185 1.2018 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 -3.2534 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9071 0.9564 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3079 0.2126 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3116 1.6373 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7356 2.5059 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9208 -2.1761 -2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 1.6933 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 -1.8722 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 -4.1107 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3353 -3.4510 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 4.0789 2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1088 -3.6145 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 5.6822 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 -3.2262 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6981 -3.2874 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8985 -1.7029 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4539 -1.1304 2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4556 0.1295 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6359 -2.3452 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9602 0.7981 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8776 1.8248 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3696 1.7849 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 34 1 0 0 0 0
1 38 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 19 2 0 0 0 0
6 23 2 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
11 23 1 0 0 0 0
11 27 1 0 0 0 0
11 46 1 0 0 0 0
12 29 2 0 0 0 0
13 32 2 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
17 24 2 0 0 0 0
18 39 1 0 0 0 0
20 22 1 0 0 0 0
20 25 2 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
24 29 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 30 1 0 0 0 0
26 33 1 0 0 0 0
27 32 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
35 36 2 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
37 57 1 0 0 0 0
38 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonylpyridin-2-yl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
4.3 InChlKey
QNQZWEGMKJBHEM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC3=NC=C(C=C3)S(=O)(=O)C)C4=CC=NN4C
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
