3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
4.8821 -2.7782 -1.6168 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 -1.6392 -2.3659 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2118 -1.0970 -2.9468 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2566 3.3914 1.3581 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8804 3.4768 -0.7815 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5845 2.3642 -0.0152 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3538 0.4222 -1.4468 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3965 0.7535 0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 -0.8856 2.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 -1.7901 0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 -1.9591 2.1634 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 -0.8069 0.3312 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 0.0281 -1.0367 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 -0.8713 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 -2.0884 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5336 -0.5957 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9067 -0.0043 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3299 0.5467 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4147 1.4138 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 1.1382 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 -1.3507 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 -1.5089 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 -1.2234 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2110 -1.6114 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2665 2.6349 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 -0.6589 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2046 -0.2099 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1936 0.4104 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5111 0.0149 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5620 0.7669 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2362 1.1629 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5705 1.4086 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6167 1.1453 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 -2.7034 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3265 -2.7385 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 -0.2060 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8893 0.7723 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 1.8004 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -1.1708 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 -1.6599 2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -0.5809 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8960 -0.0954 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8282 1.2657 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3953 1.7366 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3993 1.1863 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 25 1 0 0 0 0
5 25 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 30 1 0 0 0 0
8 33 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 24 2 0 0 0 0
12 23 1 0 0 0 0
12 26 1 0 0 0 0
12 41 1 0 0 0 0
13 27 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
23 24 1 0 0 0 0
24 40 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 42 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 43 1 0 0 0 0
32 33 2 0 0 0 0
32 44 1 0 0 0 0
33 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C20H12F6N4O3/c21-19(22,23)12-4-3-11(14(6-12)20(24,25)26)9-30-10-13(8-27-30)28-18(31)15-7-17(33-29-15)16-2-1-5-32-16/h1-8,10H,9H2,(H,28,31)
4.3 InChlKey
UJTDYOXTXGBHEG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)C2=CC(=NO2)C(=O)NC3=CN(N=C3)CC4=C(C=C(C=C4)C(F)(F)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
