3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
6.5813 -0.5411 -0.6246 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5564 0.2897 -1.8577 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 1.5459 0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8679 -2.5747 1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 0.9290 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 -1.2029 0.3023 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 0.0019 -1.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 2.1582 1.5395 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 1.5190 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 1.1933 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8425 1.2571 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7892 0.5139 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 0.1492 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8936 -0.1590 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 2.4135 1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 1.9287 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 -0.2328 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3678 0.5766 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6039 1.6204 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 2.6874 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1998 0.5298 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1466 -1.0703 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 -0.7098 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0806 -2.3598 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 -1.9738 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 -3.3567 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5646 -2.8891 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7376 -2.2437 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 -0.3646 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3737 2.9293 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 2.7447 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 -0.9376 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9734 2.1928 -2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8727 3.4225 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4416 -0.0164 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5320 -1.5857 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5887 -1.5160 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -2.2815 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7922 -3.6692 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4533 -2.9230 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4466 -4.2482 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4598 -3.9663 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6792 -2.6907 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 28 1 0 0 0 0
2 18 1 0 0 0 0
3 21 2 0 0 0 0
4 24 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 17 2 0 0 0 0
8 11 1 0 0 0 0
8 20 2 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 28 2 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-methylacetamide
4.2 InChl
InChI=1S/C20H15FN4O2S/c1-12(26)24(2)17-10-13(5-6-15(17)21)16-7-8-22-20-14(11-23-25(16)20)19(27)18-4-3-9-28-18/h3-11H,1-2H3
4.3 InChlKey
NQPOCLFSADOXBR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N(C)C1=C(C=CC(=C1)C2=CC=NC3=C(C=NN23)C(=O)C4=CC=CS4)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
