3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-7.5407 3.6371 -0.3024 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1740 0.0869 -1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6137 2.5856 -0.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9880 -2.2069 -0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6415 -4.3244 0.2179 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2894 -0.4893 0.3855 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6842 -2.9629 -0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 3.7567 0.4868 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 -2.1583 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 -3.5259 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1366 -0.9530 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 -1.2358 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 -1.6428 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 -3.4745 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 -3.8728 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 0.0568 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1380 -0.7969 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 -0.6084 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 1.3784 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 1.2224 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9035 0.3687 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3255 0.5161 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3166 -1.3679 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0414 1.7048 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6039 0.2923 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.5947 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 2.6698 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5981 1.2574 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 2.4460 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5206 5.0461 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 -0.2006 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7230 -3.8588 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0632 -4.9316 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1345 -0.0518 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 -1.5719 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 1.9693 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6752 0.4730 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -2.2830 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 -0.8629 2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3074 -1.6163 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0495 1.9693 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8600 -0.6309 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7962 3.5990 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5909 1.0681 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 3.7420 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6035 4.9264 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2794 5.5664 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 5.6154 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 18 2 0 0 0 0
3 26 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 15 2 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
8 45 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 27 1 0 0 0 0
24 41 1 0 0 0 0
25 28 2 0 0 0 0
25 42 1 0 0 0 0
27 29 2 0 0 0 0
27 43 1 0 0 0 0
28 29 1 0 0 0 0
28 44 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chlorophenyl)-N-methyl-3-[4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
4.2 InChl
InChI=1S/C22H18ClN5O2/c1-24-21(29)15-5-3-14(4-6-15)19-11-26-20-12-25-18(13-28(19)20)22(30)27(2)17-9-7-16(23)8-10-17/h3-13H,1-2H3,(H,24,29)
4.3 InChlKey
TYMFFISSODJRDV-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=C(N=C3)C(=O)N(C)C4=CC=C(C=C4)Cl
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
