3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-6.1926 -2.8421 -1.8011 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2050 -1.1687 -2.5922 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5514 3.4756 1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -1.0823 2.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1850 0.4927 0.8721 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 0.3669 -0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -0.8515 1.2867 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 -0.0945 -0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1556 -1.6014 0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 0.3821 -0.5455 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7880 1.2932 -1.2421 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1126 1.0664 -1.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 1.5324 -0.1211 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7305 1.0340 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3912 2.8238 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 -0.2826 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 -0.3451 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5562 0.4889 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6337 0.2316 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 -0.5289 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5292 0.0472 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5105 -0.9415 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 -1.2171 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5561 0.9008 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.1208 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 4.6914 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3105 -1.6280 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4600 0.4899 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3373 -0.7744 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8714 -3.0518 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 -2.4020 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6902 -0.4807 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0567 0.3161 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9661 -0.6149 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2153 -0.1005 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2884 2.4963 -1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7080 1.7486 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 0.2837 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 1.8447 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 3.4905 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7076 2.6188 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 1.4849 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 -0.1898 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 0.6607 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -1.8949 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6631 1.8890 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 5.1451 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7388 5.3874 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 4.4947 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2593 1.1543 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4492 -2.6298 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 -3.3040 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 -4.0014 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 -3.3026 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 1.1948 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7747 -1.5357 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1961 -0.5276 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1252 3.0764 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6180 2.2089 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7576 3.0833 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 17 2 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 16 2 0 0 0 0
7 20 1 0 0 0 0
8 22 2 0 0 0 0
8 32 1 0 0 0 0
9 31 1 0 0 0 0
9 32 2 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 36 1 0 0 0 0
12 35 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
23 45 1 0 0 0 0
24 28 2 0 0 0 0
24 46 1 0 0 0 0
25 30 1 0 0 0 0
25 31 2 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
4.2 InChl
InChI=1S/C24H24F2N8O2/c1-14-9-27-24(30-20-6-7-28-32(20)2)31-21(14)19-12-33-11-16(13-36-3)34(23(35)22(33)29-19)10-15-4-5-17(25)18(26)8-15/h4-9,12,16H,10-11,13H2,1-3H3,(H,27,30,31)/t16-/m1/s1
4.3 InChlKey
HVIGNZUDBVLTLU-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1=CN=C(N=C1C2=CN3CC(N(C(=O)C3=N2)CC4=CC(=C(C=C4)F)F)COC)NC5=CC=NN5C
4.5 lsomeric SMILES
CC1=CN=C(N=C1C2=CN3C[C@@H](N(C(=O)C3=N2)CC4=CC(=C(C=C4)F)F)COC)NC5=CC=NN5C
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
