3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
4.2791 -2.2752 -1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 3.4378 0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0841 0.0633 1.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 -1.1648 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 0.7072 1.3808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 1.1367 0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4776 1.7297 0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 0.4426 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7069 -2.3239 1.3197 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7483 -3.1399 1.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3695 -3.0639 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1290 -4.5436 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7850 -3.8394 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2021 -2.1318 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 -0.1758 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2078 0.0684 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 1.4906 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 2.5840 2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 2.7200 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 3.2254 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4232 1.4477 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 2.9444 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2759 1.9564 -2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 1.9418 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 -1.2369 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3394 2.9590 -2.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 3.4530 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 -0.1721 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7470 -1.3501 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3801 -2.5399 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1076 1.4462 -3.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 -2.6547 2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6022 -3.1420 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1555 -2.7322 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 -4.9031 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7475 -5.1829 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8446 -4.0038 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2119 -3.7391 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1478 -1.1777 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 -0.3951 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 2.8928 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 4.0665 2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 1.6023 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8910 0.1117 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 3.3669 -3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 4.2350 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0472 -0.6716 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 1.9557 -4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 1.6147 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 0.3775 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7576 -2.5829 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9596 -3.6783 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 -1.9591 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0033 -2.5398 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3797 -3.2226 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3967 -4.1447 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 28 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 39 1 0 0 0 0
5 15 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 19 2 0 0 0 0
8 21 1 0 0 0 0
8 28 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 32 1 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 16 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 31 1 0 0 0 0
24 43 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 33 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
4.2 InChl
InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)
4.3 InChlKey
DZFZXPPHBWCXPQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)OC2=NN3C=C(N=C3C=C2)NC(=O)C4CC4)NC(=O)C5=CC(=NN5C)C
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
