3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-7.3262 -0.8850 0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 -0.5896 -0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5063 -0.1660 -0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 -2.0979 0.7754 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 -2.0548 0.7246 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 -0.9258 -1.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 -0.8142 -1.1816 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 -0.5096 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2550 -1.5238 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2399 -0.2296 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 -0.9423 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7030 -1.0779 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6894 0.1389 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 -0.6321 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 1.0429 -1.1327 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0189 -0.1448 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -1.8107 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 -1.0499 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 -2.5414 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 2.2866 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3868 0.9848 -2.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 -0.9364 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0741 2.8225 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8688 2.8905 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6181 -0.8620 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9469 -0.7491 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 3.9623 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3201 4.0302 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6242 -0.7073 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 4.5661 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8059 -0.6727 2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3579 -0.8017 -2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 0.4337 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 -2.5048 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7807 -1.6478 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7552 0.5742 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 -1.1260 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2679 -1.8479 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7697 -0.1528 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2438 0.2493 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7568 1.0917 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9120 1.1393 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 0.7358 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 -3.4675 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 0.8058 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 0.1608 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 1.9095 -3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 2.3611 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 2.5464 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -0.8981 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2035 4.3796 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2462 4.5079 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 5.4551 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5183 -1.5040 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2127 -0.7214 3.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3662 0.2678 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0741 -1.7299 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4477 -0.7202 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 0.0528 -3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 29 2 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 11 2 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 22 2 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
27 30 2 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1S)-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one
4.2 InChl
InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1
4.3 InChlKey
QNFGQQDKBYVNAS-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1=CC(=NN(C1=O)C)C2=NC3=CN=C(C=C3N2C(C)C4=CC=CC=C4)C5CCOCC5
4.5 lsomeric SMILES
CC1=CC(=NN(C1=O)C)C2=NC3=CN=C(C=C3N2[C@@H](C)C4=CC=CC=C4)C5CCOCC5
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
