3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
0.5523 3.0993 -1.6902 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.4938 -1.4264 0.2112 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 2.9042 0.8524 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 3.5420 0.1668 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 0.1235 0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9072 -2.2269 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 0.2674 -0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5779 0.3984 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 -1.4565 -0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 0.0443 -1.0276 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 -1.0758 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 1.2852 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 -0.8503 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 -0.5088 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -1.8057 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 0.9551 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 2.7098 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 -1.0870 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 -0.8804 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6622 -0.0323 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 -0.0827 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3384 -2.1027 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5368 0.8418 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7050 -1.8347 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8167 -0.4664 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4367 0.4403 1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0257 -0.7747 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 -2.8826 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 1.6897 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8504 -0.8921 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9232 0.8695 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 0.9653 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 -3.0705 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 1.7626 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5081 -2.5494 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6427 0.2070 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6418 1.0136 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7431 -1.3108 2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 17 1 0 0 0 0
4 17 1 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
23 26 1 0 0 0 0
23 34 1 0 0 0 0
24 25 2 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
26 27 2 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
4.2 InChl
InChI=1S/C17H11ClF2N4O2S/c18-17(19,20)14-7-11(13-4-1-5-26-13)22-15-8-12(23-24(14)15)16(25)21-9-10-3-2-6-27-10/h1-8H,9H2,(H,21,25)
4.3 InChlKey
GBNREAYNZPJROB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)C2=NC3=CC(=NN3C(=C2)C(F)(F)Cl)C(=O)NCC4=CC=CS4
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
