3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
0.8855 2.9210 -1.6493 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 2.0221 3.4645 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9899 2.1901 -2.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2272 -2.0513 0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 -0.5609 -0.8286 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1321 0.1601 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 -1.2160 -0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 -3.4974 0.2702 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1705 -1.1150 0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 -4.3136 0.6187 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 0.7880 -1.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0043 1.3342 -1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1206 0.5865 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 -0.7989 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 1.6637 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2124 -1.5156 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5968 2.3524 -0.7385 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7169 1.8973 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4622 1.3828 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 0.3830 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 2.6948 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 1.4366 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -2.8948 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 -1.0904 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -2.2038 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2876 -2.2124 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 -3.8236 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 2.2403 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 3.4988 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 3.2715 1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 -3.5294 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9413 0.7157 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0224 1.0643 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1138 2.4207 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3406 1.0658 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 0.5540 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7190 -1.4379 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9715 -1.2487 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 3.3986 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5469 2.2913 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7133 2.1962 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 1.7389 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 1.1671 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0765 -0.0811 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9187 -0.0781 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 0.6505 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 -3.1394 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -4.8475 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -0.2572 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2359 2.4527 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 4.3011 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 3.8971 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 -3.9704 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 50 1 0 0 0 0
4 24 2 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 16 2 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
9 49 1 0 0 0 0
10 31 2 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 29 1 0 0 0 0
22 28 2 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
25 26 2 0 0 0 0
26 31 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
4.2 InChl
InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
4.3 InChlKey
NYNZQNWKBKUAII-KBXCAEBGSA-N
4.4 Canonical SMILES
C1CC(N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CCC(C4)O)C5=C(C=CC(=C5)F)F
4.5 lsomeric SMILES
C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CC[C@@H](C4)O)C5=C(C=CC(=C5)F)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
