3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
2.9964 3.2616 1.5018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1424 2.5318 -0.4083 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3095 -4.5458 -1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -2.7007 0.6025 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 -2.7737 0.9982 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 1.1513 -0.1817 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6509 0.1378 0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 2.6540 -1.7041 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 1.4461 2.6945 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1191 -1.4783 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -1.5472 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7412 -3.1428 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 -0.3607 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6861 -3.4442 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 -0.4951 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3278 0.1254 -1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 -3.5180 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 1.6825 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0524 1.1281 -2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 0.7284 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -0.6934 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3862 1.8368 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 1.7536 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 0.3319 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7532 2.7538 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 1.5554 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9556 1.6218 1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -2.3591 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 -4.0177 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 -4.4604 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 -0.3360 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 -3.8865 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0918 -2.6608 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 1.5179 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4374 0.8875 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 -1.6402 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 0.1781 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 3.4840 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 -4.7575 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 13 2 0 0 0 0
8 18 2 0 0 0 0
8 25 1 0 0 0 0
9 27 3 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[5-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
4.2 InChl
InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
4.3 InChlKey
VZZBCNXVZFAIQX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(N(C=N2)CCO)C3=NN4C(=NC=C4C#N)C=C3)Cl)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
