3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
1.6428 -2.2016 2.3907 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 -2.9507 -0.0521 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 -3.1544 1.1253 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9918 0.1842 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 2.3114 -0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0507 3.2356 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0664 2.8280 1.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 -0.0419 0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0255 -1.1232 -0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 -0.1765 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 0.1181 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 1.6104 -0.4028 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3615 -0.9814 -0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 1.2389 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -1.0010 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 1.0096 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 0.0344 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 1.9264 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6383 0.7189 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 -0.6757 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 1.0034 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 1.2245 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 -2.3811 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 -2.3567 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0464 1.1100 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5216 0.3197 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -2.4756 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1582 -3.5203 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0634 2.3901 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6257 2.2896 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 -3.7325 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6031 -4.7771 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0235 2.0767 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 -4.8831 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1947 0.7811 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8798 4.6376 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0586 5.3842 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 2.9515 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1349 -1.3641 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 -0.7332 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5258 0.7108 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7167 -1.6347 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1171 -3.4703 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1147 3.1947 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7356 -3.8170 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 -5.6734 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8081 2.7795 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9373 -5.8619 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0612 0.1668 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 4.9753 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 4.8195 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 6.4609 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1371 5.1953 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9954 5.0417 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
4 35 1 0 0 0 0
5 22 2 0 0 0 0
6 29 1 0 0 0 0
6 36 1 0 0 0 0
7 29 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 16 2 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 26 2 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
20 39 1 0 0 0 0
21 26 1 0 0 0 0
21 29 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
25 30 2 0 0 0 0
26 41 1 0 0 0 0
27 31 1 0 0 0 0
27 42 1 0 0 0 0
28 32 2 0 0 0 0
28 43 1 0 0 0 0
30 33 1 0 0 0 0
30 44 1 0 0 0 0
31 34 2 0 0 0 0
31 45 1 0 0 0 0
32 34 1 0 0 0 0
32 46 1 0 0 0 0
33 35 2 0 0 0 0
33 47 1 0 0 0 0
34 48 1 0 0 0 0
35 49 1 0 0 0 0
36 37 1 0 0 0 0
36 50 1 0 0 0 0
36 51 1 0 0 0 0
37 52 1 0 0 0 0
37 53 1 0 0 0 0
37 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5-[[7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
4.2 InChl
InChI=1S/C24H17ClF2N6O4/c1-2-36-23(35)15-13-28-32(14-7-4-3-5-8-14)21(15)30-22(34)17-12-20-29-16(18-9-6-10-37-18)11-19(24(25,26)27)33(20)31-17/h3-13H,2H2,1H3,(H,30,34)
4.3 InChlKey
YPPNLSKYXDXQGD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)NC(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CO5)C(F)(F)Cl
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
