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
5.5854 1.6658 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 -0.5537 -0.5394 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 -0.1744 -1.8219 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4067 0.4852 0.9325 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4389 -2.1627 0.9353 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1829 -0.6676 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 -0.5296 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6052 -0.7406 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 -0.4591 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4675 0.3555 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 -0.7375 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 -0.3460 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 -0.9200 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 -0.2771 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 -0.8511 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4440 -0.7270 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 0.1813 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 -0.1183 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 -1.9585 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 1.6220 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1359 0.5869 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7182 1.2691 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2555 -1.0917 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 2.6960 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2456 2.5200 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0961 -0.7650 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1364 1.6981 1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 -1.0491 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0376 -1.2850 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3375 -1.3239 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 -0.1433 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3873 -1.1729 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 -0.0108 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 -1.0579 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2811 0.1723 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 -2.8429 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9638 1.8095 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7766 1.1490 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2964 -1.2941 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5276 3.6710 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9321 3.3573 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0641 -0.7656 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5413 -1.6501 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2566 -0.8117 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3331 1.6935 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5748 2.6008 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0847 1.7074 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 18 2 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 19 1 0 0 0 0
5 23 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 19 2 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 17 1 0 0 0 0
10 20 2 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide
4.2 InChl
InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3
4.3 InChlKey
WULUGQONDYDNKY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)CN1C=C(C=N1)C2=CC=C(C=C2)C3=CN=CC4=CC=CC=C43
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
