3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
2.0315 2.6975 0.8131 S 0 0 0 0 0 0 0 0 0 0 0 0
8.2434 -0.0394 -1.2199 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5940 1.3461 -1.5748 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4043 -0.7411 -2.1637 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.2795 -0.1102 -0.0803 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 2.1949 0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8817 -0.0426 0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5406 -1.1327 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6577 -2.1367 -0.5227 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 1.1916 0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6177 -1.6611 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9575 -2.0029 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7292 -2.0156 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 -0.2511 0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8985 0.0807 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 1.1835 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 1.2260 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9342 0.2141 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5815 0.6529 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -0.2227 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4905 1.9832 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 0.0533 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 -1.5767 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9312 -1.1973 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 -0.1150 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8705 1.0998 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1505 -0.1147 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8511 -1.2757 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8449 1.0479 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2458 -1.2742 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2397 1.0495 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9401 -0.1115 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1713 -2.3976 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6749 -1.2072 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3967 -2.9564 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6243 -1.2283 2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3437 -2.9777 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7479 0.4463 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -0.8358 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 -0.7927 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3899 2.5930 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4096 -2.2009 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3434 -2.1633 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 2.0071 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3443 -2.1944 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3307 1.9632 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7920 -2.1766 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7811 1.9530 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
4 15 1 0 0 0 0
5 32 1 0 0 0 0
6 16 2 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 23 2 0 0 0 0
10 22 1 0 0 0 0
10 26 2 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
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 45 1 0 0 0 0
29 31 2 0 0 0 0
29 46 1 0 0 0 0
30 32 2 0 0 0 0
30 47 1 0 0 0 0
31 32 1 0 0 0 0
31 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-4-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C22H16F4N4OS/c23-16-5-3-12(4-6-16)15-8-27-20-17(9-28-30(20)10-15)14-7-18(32-11-14)21(31)29-19(13-1-2-13)22(24,25)26/h3-11,13,19H,1-2H2,(H,29,31)/t19-/m0/s1
4.3 InChlKey
PFZRXJIYAFANHP-IBGZPJMESA-N
4.4 Canonical SMILES
C1CC1C(C(F)(F)F)NC(=O)C2=CC(=CS2)C3=C4N=CC(=CN4N=C3)C5=CC=C(C=C5)F
4.5 lsomeric SMILES
C1CC1[C@@H](C(F)(F)F)NC(=O)C2=CC(=CS2)C3=C4N=CC(=CN4N=C3)C5=CC=C(C=C5)F
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
