3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
-8.6971 0.7950 0.6959 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.5695 0.6559 -1.4743 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.7597 -0.7931 -0.3540 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 2.7749 2.1274 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2962 3.3423 2.1425 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8514 -2.3967 1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 2.2859 -0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 3.4469 -0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8268 -1.4199 -0.8879 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -1.1551 0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 -2.9410 0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 -1.0935 -0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 0.1402 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2510 -1.2814 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8585 -0.2410 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9745 -0.1009 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2079 -1.9778 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7522 -2.0325 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 -1.3833 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1096 -2.7516 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9664 -2.1721 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 -1.4530 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 -2.8215 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 -2.2433 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 -0.6074 2.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 -1.6253 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6668 -0.6741 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 -3.3280 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3284 0.6261 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0873 -0.1944 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 0.9531 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4035 -0.9645 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6189 -0.0714 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 2.5779 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 2.8200 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 2.6281 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 3.1121 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 2.9204 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 3.1623 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 3.4819 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7614 -2.2389 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1976 0.4425 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7500 -0.5107 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3905 0.6754 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9433 -0.2775 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2531 -1.0836 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -3.2669 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 -0.9511 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 -3.3852 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1424 -1.2844 3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 0.0812 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 0.0059 2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0456 -4.3711 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 -2.0912 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0391 1.4394 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0987 0.4889 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0103 0.4080 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3863 -1.6800 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5082 -1.5578 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 2.4410 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 2.9427 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 2.5025 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4256 3.7227 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9774 4.2755 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 35 1 0 0 0 0
5 37 1 0 0 0 0
6 17 2 0 0 0 0
7 31 1 0 0 0 0
7 34 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 46 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 26 1 0 0 0 0
11 26 2 0 0 0 0
11 28 1 0 0 0 0
12 27 1 0 0 0 0
12 30 1 0 0 0 0
12 54 1 0 0 0 0
13 31 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
27 29 2 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 2 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 61 1 0 0 0 0
40 62 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
4.2 InChl
InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
4.3 InChlKey
WNEILUNVMHVMPH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C2=CN=C3N2N=C(C=C3NCCC(F)(F)F)OC4=C(C(=C(C=C4)OC)F)F)C(=O)NC5CC5
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
