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
1.1939 3.5337 0.2765 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 2.8102 -0.6736 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 2.7151 1.4940 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 -2.7038 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9066 0.4371 -0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 -0.7111 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 0.0977 0.2308 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 0.0781 0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8455 -1.4279 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0885 0.9355 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1362 0.2362 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7891 0.6070 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4395 -1.0565 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0770 -1.6098 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6769 -1.2126 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -1.1937 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -2.0477 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8493 1.2136 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 -0.3947 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1715 1.0272 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 2.5794 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 -0.6399 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7964 -1.8053 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1545 -1.4208 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1686 -0.0471 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2591 2.0115 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0825 0.4997 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0770 0.0635 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3476 0.8381 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 1.3210 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 0.5995 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5634 -1.8314 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7813 -1.4520 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 -3.1259 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8821 1.8425 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 -2.8103 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0151 -2.0643 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9527 0.6951 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 14 2 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 15 2 0 0 0 0
9 16 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 35 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
24 25 2 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
4.2 InChl
InChI=1S/C16H13F3N4O2/c17-16(18,19)13-8-10(12-4-3-7-25-12)20-14-9-11(21-23(13)14)15(24)22-5-1-2-6-22/h3-4,7-9H,1-2,5-6H2
4.3 InChlKey
YZEIHZPMIUPJRH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=CO4)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
