3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
4.0217 -2.3604 -0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0128 -0.9645 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7706 -0.6391 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4982 2.3813 -0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1430 0.4956 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 0.2053 -0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 4.5149 -0.3813 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 -1.9268 -0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8517 -0.5934 2.0256 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4428 3.2672 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 1.3594 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 0.9897 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 0.7455 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 2.7003 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 3.1319 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 -0.5331 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 1.4456 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 4.4376 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 -1.1115 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5478 -1.1858 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7814 -0.4111 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 0.8675 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 -1.7670 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -3.1537 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 -3.9275 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 -0.9653 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 -3.2716 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 -3.0081 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9879 -0.7228 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 3.3766 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6194 2.7049 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 0.6542 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7255 -1.0376 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 2.4302 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8015 5.3256 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 1.4155 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6856 -3.6424 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -5.0099 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7373 -3.8290 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 -2.4693 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 -3.1875 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3128 -3.9904 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1944 0.3488 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6500 -1.1183 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9111 -1.2353 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1074 -0.8549 2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6116 -0.0410 2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 28 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 26 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 12 2 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 10 2 0 0 0 0
7 18 1 0 0 0 0
8 20 1 0 0 0 0
8 27 2 0 0 0 0
9 26 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 37 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C20H18N6O3/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19/h3-11H,1-2H3,(H2,21,27)(H,23,24,25)
4.3 InChlKey
JWQOJVOKBAAAAR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC
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
