3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-6.2322 -1.9745 1.0440 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3250 -3.0231 1.0499 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0295 -3.8805 -0.0028 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2549 -3.8749 0.6958 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2306 3.3222 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 1.3305 -1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 0.2670 2.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 -0.7120 -0.6400 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 -0.6731 -0.5078 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2847 0.6306 -0.5324 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 1.4522 0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 3.5417 0.4022 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9701 -1.9685 -0.9698 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9452 0.4916 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 0.6072 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9366 1.3795 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 1.0577 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 -2.7218 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -2.8407 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6535 1.5308 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8720 1.0233 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 1.9352 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 2.7749 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 1.9696 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 1.4621 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 2.4039 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0787 0.4485 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1025 -0.4354 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9561 0.0414 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2033 -1.7583 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9108 -0.8048 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1580 -2.6044 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0118 -2.1277 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7864 1.7298 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 -1.7369 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 -3.1886 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6353 -3.7276 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 -2.2929 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0629 1.5646 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 0.6577 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 2.3362 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 1.4283 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7358 1.5286 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9167 -0.1387 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 2.6158 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7682 3.3421 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 1.5155 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 3.2167 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0707 4.5292 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5446 -2.1505 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6074 -0.5065 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7545 -2.7878 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5789 2.7817 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6243 1.1717 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8250 1.6778 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 32 1 0 0 0 0
5 23 2 0 0 0 0
6 29 1 0 0 0 0
6 34 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 47 1 0 0 0 0
12 23 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 23 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide
4.2 InChl
InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
4.3 InChlKey
FWZAWAUZXYCBKZ-NSHDSACASA-N
4.4 Canonical SMILES
CC(C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N
4.5 lsomeric SMILES
C[C@@H](C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N
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
