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
6.4384 -3.6985 0.5714 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 -2.9178 1.3379 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3964 -1.7849 1.6230 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 -3.7095 -1.0648 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2388 3.4658 0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3319 0.8879 0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3713 2.1217 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 -0.6370 -0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 -0.6763 -0.4832 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5404 0.8228 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3766 0.9399 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 3.5466 0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4640 -1.8597 -0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2137 0.6052 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 0.5931 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1237 1.4362 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 0.9659 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7240 -2.5648 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 -2.8005 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 0.9271 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 1.3682 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 1.6930 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1614 2.8447 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 1.2907 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 1.7318 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 2.0814 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 1.0584 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 -0.2120 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7744 -0.2447 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9687 -1.3823 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4740 -1.4479 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6683 -2.5855 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9210 -2.6182 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6153 0.7592 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4290 -1.5865 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8403 -3.1937 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 -2.2892 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4375 -3.6577 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 0.6164 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 1.4041 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 1.2569 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7710 2.0416 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9101 1.7493 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2380 0.0893 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 2.6433 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 2.7445 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 0.0292 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 3.1616 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9688 4.5456 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 -1.3952 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4501 -1.5514 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4643 -3.5559 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9051 1.7547 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5822 0.1088 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3760 0.4459 0.8715 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-[(2R)-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-/m1/s1
4.3 InChlKey
FWZAWAUZXYCBKZ-LLVKDONJSA-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
