3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 0 0 0 0 0 0999 V2000
-2.3741 0.1836 -0.3654 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 1.3280 -1.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0013 0.3803 2.7629 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 -0.0153 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7487 -1.5582 -3.4666 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1169 2.4712 0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 3.7580 0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 -3.2485 0.3996 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7404 -2.5977 0.5641 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 -0.7521 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 -0.0879 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0037 -1.0066 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 -0.8964 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5070 -2.0426 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 -0.0999 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3328 -0.1882 2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 0.9308 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 -1.7741 -2.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 1.7799 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1352 1.0701 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7454 2.3847 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2256 0.1072 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2720 3.6752 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 1.2991 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0019 -1.1449 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 4.4728 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -2.4240 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3832 -1.3130 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 -4.6913 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 0.9993 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 -0.2901 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 -0.2198 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 -1.9736 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9307 -1.8690 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 -2.7719 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5444 -2.5274 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8860 -0.9876 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0116 2.6984 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 4.0147 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9216 1.4252 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 5.5509 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 -2.8114 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1566 -0.5652 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 -5.0599 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 -5.0240 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5292 -5.0430 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 19 2 0 0 0 0
3 16 3 0 0 0 0
4 20 2 0 0 0 0
4 22 1 0 0 0 0
5 18 3 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 29 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
4.2 InChl
InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3
4.3 InChlKey
XPLZTJWZDBFWDE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=CN3C(=CC=N3)C(=N2)C4=CN(N=C4)C5(CC(C5)C#N)CC#N
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
