3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-2.8805 2.3808 -3.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 1.1141 0.5485 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 -1.0952 0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3725 -1.7436 -0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -0.2217 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 -2.8595 -0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2661 1.3774 -1.1187 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7324 1.1264 -0.1710 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8805 1.4675 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6015 2.7085 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 2.2773 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2675 2.5675 2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 2.0739 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5346 0.1376 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 1.4439 -2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 0.5286 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 -0.4351 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -2.0468 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 -3.3991 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -4.2062 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2309 -3.8408 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 1.0705 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 -4.5151 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2718 0.9821 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 0.4480 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 1.4290 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4240 0.3780 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9821 0.8518 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9657 0.1239 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0321 0.6180 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 1.5953 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4067 2.8500 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 3.5996 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9329 3.1508 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 2.1114 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 3.4836 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 1.7521 3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 3.0367 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6772 2.3192 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8914 1.1938 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 0.5398 -2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 1.5670 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4050 1.9560 -4.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -1.0278 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 -3.6831 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 -5.1535 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5905 -4.8415 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 1.4637 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 1.7923 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -5.0634 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 -5.1266 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2125 -3.5954 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5768 0.0836 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3807 1.8541 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0445 -0.0345 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0551 0.8197 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 43 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 14 2 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 22 1 0 0 0 0
5 44 1 0 0 0 0
6 21 2 0 0 0 0
7 26 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 42 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
4.2 InChl
InChI=1S/C21H28N6O/c1-2-17-15-24-27-19(23-14-16-6-5-9-22-13-16)12-20(25-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12-13,15,18,23,28H,2-4,7-8,10-11,14H2,1H3/t18-/m0/s1
4.3 InChlKey
FWKFUJKFJMIJDX-SFHVURJKSA-N
4.4 Canonical SMILES
CCC1=C2N=C(C=C(N2N=C1)NCC3=CN=CC=C3)N4CCCCC4CCO
4.5 lsomeric SMILES
CCC1=C2N=C(C=C(N2N=C1)NCC3=CN=CC=C3)N4CCCC[C@H]4CCO
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
