3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-2.9270 -4.0058 0.0906 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4330 -1.4900 1.2833 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0697 0.5823 1.2237 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.0353 2.6143 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0166 2.2478 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 1.4464 -1.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5535 -0.6145 0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 1.1729 0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 -0.7632 -0.5637 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4994 -0.7720 -1.9115 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9716 1.8821 0.3467 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4924 0.7402 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6579 3.1214 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 1.4775 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 0.7677 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9538 -1.7607 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6510 0.4849 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 0.0845 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 0.6501 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2839 -2.7265 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0847 -2.0555 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -0.0332 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 0.2500 -1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 -0.2097 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4564 -0.4412 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5213 0.9200 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 0.5906 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 3.5091 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 3.9278 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 2.9188 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7341 1.2247 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2718 1.4562 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 -1.7951 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 0.5799 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 0.8528 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5524 -2.4545 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 0.1636 -3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 21 2 0 0 0 0
10 25 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide
4.2 InChl
InChI=1S/C15H12F4N4O2/c1-14(25,8-23-7-10(16)6-21-23)13(24)22-11-3-2-9(5-20)12(4-11)15(17,18)19/h2-4,6-7,25H,8H2,1H3,(H,22,24)/t14-/m0/s1
4.3 InChlKey
YDRMSDHDYRAUBR-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(CN1C=C(C=N1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
4.5 lsomeric SMILES
C[C@](CN1C=C(C=N1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
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
