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
-0.0310 -3.2708 -0.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 -1.3638 -0.3671 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7567 0.0185 -0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0230 -0.0695 0.4344 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9735 2.0023 -0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7784 -0.7919 -1.3650 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -0.1273 -1.2326 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2960 0.0483 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 -2.0202 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 0.7393 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6529 -1.4238 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 -2.0865 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9729 0.6805 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 -1.3923 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 -1.3654 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 -0.6891 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 -2.0349 2.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 -0.0847 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1675 2.6116 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1848 0.6034 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8013 0.6413 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3180 1.9569 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 -0.0094 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8339 1.9939 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1777 0.6926 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0381 2.6959 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2101 2.0453 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 0.0718 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 0.5841 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -1.9018 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 -3.0942 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 1.7681 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 0.7847 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 -1.9487 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5034 -1.5986 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 -0.6331 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8492 -1.9577 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 -1.5741 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 -3.1015 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1741 3.6766 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0344 0.0044 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2627 2.4710 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9708 -1.0646 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 2.5192 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0905 0.1860 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0635 3.7493 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1478 2.5920 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 13 2 0 0 0 0
4 20 1 0 0 0 0
5 13 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 18 2 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 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
(4-methyl-6-phenylpyridazin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
4.2 InChl
InChI=1S/C20H20N6O/c1-15-14-17(16-6-3-2-4-7-16)23-24-18(15)19(27)25-10-12-26(13-11-25)20-21-8-5-9-22-20/h2-9,14H,10-13H2,1H3
4.3 InChlKey
ZTJHTEHADIHZJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN=C1C(=O)N2CCN(CC2)C3=NC=CC=N3)C4=CC=CC=C4
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
