3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
3.6600 2.3594 1.4953 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 -2.9401 -1.3342 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 -1.5515 -1.6363 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 -1.0947 -2.4400 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 -1.6124 1.1516 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6645 1.4094 -0.7717 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3089 2.1144 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5041 1.5160 -0.7550 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6525 0.4898 -0.5879 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7313 0.3915 -0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 1.2546 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 0.4334 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 -0.9279 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 1.0516 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 2.7420 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.0977 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 -1.6709 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 2.5010 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4262 -1.6126 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 0.3087 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7277 -1.0526 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 0.9074 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 -0.0761 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 -1.3160 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 0.2209 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -2.2590 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3925 -0.7220 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1062 -1.9620 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 2.2198 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9864 0.8141 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4675 3.6615 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5822 -2.7322 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1837 3.2587 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 0.7904 3.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1884 -1.6307 2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6013 -0.6166 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5825 -3.2243 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4052 -0.4905 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8963 -2.6961 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 19 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 16 2 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 37 1 0 0 0 0
27 28 1 0 0 0 0
27 38 1 0 0 0 0
28 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-difluoro-N-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
4.2 InChl
InChI=1S/C18H11F6N3O/c19-12-4-1-3-11(18(22,23)24)10(12)9-27-8-7-15(26-27)25-17(28)16-13(20)5-2-6-14(16)21/h1-8H,9H2,(H,25,26,28)
4.3 InChlKey
AUBGZAJDHUHMAE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)F)CN2C=CC(=N2)NC(=O)C3=C(C=CC=C3F)F)C(F)(F)F
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
