3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-6.7230 -0.2869 -0.2096 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3944 -0.6496 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 -2.8113 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -0.7179 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 -0.9396 -0.1673 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 0.3390 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3616 3.0534 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7732 1.6728 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 0.4961 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 1.5194 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 0.1400 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 3.1514 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2134 3.3916 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6062 0.0244 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8983 -1.6836 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0898 -1.0087 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2290 -1.1249 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3737 1.0655 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 -1.2330 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7638 0.9575 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 -0.1919 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 -1.5903 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 -2.4639 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7502 -1.1094 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 3.8006 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2207 2.3735 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 4.1828 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 2.8665 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 2.5219 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5565 4.4310 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6398 3.2839 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 2.7617 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6554 -2.7311 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 -1.9373 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9305 1.9606 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3616 1.7638 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7745 -2.2515 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0293 -2.8282 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5647 -3.2759 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4057 -0.2415 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9713 -1.6020 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9232 -1.7913 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 11 2 0 0 0 0
6 9 2 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carboxylate
4.2 InChl
InChI=1S/C18H18FN3O2/c1-10(2)13-8-15(12-5-6-14(19)11(3)7-12)21-22-9-16(18(23)24-4)20-17(13)22/h5-10H,1-4H3
4.3 InChlKey
QWMYLPKXJLBOLP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C2=NN3C=C(N=C3C(=C2)C(C)C)C(=O)OC)F
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
