3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-3.8876 -0.5604 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7392 -0.7229 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -1.7403 0.3560 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -1.7514 0.4613 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 4.2401 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6832 0.2519 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 -1.7650 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 0.5266 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9406 -1.4246 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 -0.5717 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0844 -0.4512 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 0.6269 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 0.6157 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 -0.5935 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6079 -0.7338 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 1.8528 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 -0.9956 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7837 -1.1339 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -0.6067 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3913 -1.0047 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5880 -0.7410 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5606 2.6437 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 2.2542 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -1.3977 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7844 -1.1432 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9695 -1.5322 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5671 -1.4052 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 3.8175 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 3.4454 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 -0.2781 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2037 1.2147 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 -2.2045 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6241 -2.5151 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6646 1.0499 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9797 1.1994 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8441 -0.8146 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4357 -2.3604 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5958 -1.3867 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0728 0.1873 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6915 0.0400 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3560 1.5510 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 -1.0945 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 -0.4031 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0337 -0.6377 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 2.3646 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 1.6645 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1416 -1.5008 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2729 -1.0478 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5793 -1.7362 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6435 -1.5100 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 4.4696 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 3.8026 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 10 2 0 0 0 0
4 14 2 0 0 0 0
5 28 2 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 2 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 24 2 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 44 1 0 0 0 0
22 28 1 0 0 0 0
22 45 1 0 0 0 0
23 29 2 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-methylpiperazin-1-yl)-3-naphthalen-2-yl-4-pyridin-4-ylpyridazine
4.2 InChl
InChI=1S/C24H23N5/c1-28-12-14-29(15-13-28)23-17-22(19-8-10-25-11-9-19)24(27-26-23)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3
4.3 InChlKey
CIIVUDIZZJLXCN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=NN=C(C(=C2)C3=CC=NC=C3)C4=CC5=CC=CC=C5C=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
