3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-4.4753 -2.4816 -2.2302 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.9157 0.6799 1.4774 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3740 -4.6322 -0.4480 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 -0.2279 2.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 1.3045 -0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -0.3286 0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7449 -1.1619 -1.7351 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8707 -0.8630 0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9139 1.5642 0.3479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3168 2.9391 -0.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 3.7165 -0.5287 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 3.9892 -0.8386 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2106 -0.8522 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4289 -0.5539 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2177 -1.3687 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3956 -1.0514 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7150 -0.7008 -2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1250 -0.3248 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7714 0.1667 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 1.4949 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6802 -0.6958 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 1.9606 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -0.2302 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 1.0980 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3463 0.2195 -1.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7275 -1.0062 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4313 0.6177 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8527 1.8411 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2917 0.8516 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3631 -2.2740 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 -0.8699 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5113 1.6381 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 1.0502 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -3.4056 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7967 -2.0015 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 3.1677 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4325 -3.2693 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3442 0.2306 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1815 -1.3282 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0771 -0.8117 -2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4947 0.5410 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5528 -1.0874 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1629 -2.4639 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 -2.1261 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4442 -0.5439 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3880 -0.9694 -3.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6844 -1.1872 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8636 0.3844 -2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 2.1749 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 -1.7326 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1542 2.9980 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 -0.9585 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4370 0.0375 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 2.5450 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1222 1.5040 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6483 -0.1869 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3646 0.8837 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8906 0.0044 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3551 -1.9127 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7067 -4.1505 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5564 3.5543 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 4.9562 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 31 1 0 0 0 0
3 34 1 0 0 0 0
4 18 2 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 29 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 24 1 0 0 0 0
9 29 1 0 0 0 0
9 54 1 0 0 0 0
10 11 1 0 0 0 0
10 32 2 0 0 0 0
11 36 2 0 0 0 0
12 36 1 0 0 0 0
12 61 1 0 0 0 0
12 62 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 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 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 30 1 0 0 0 0
26 31 2 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 33 2 0 0 0 0
28 36 1 0 0 0 0
29 32 1 0 0 0 0
30 34 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
33 58 1 0 0 0 0
34 37 1 0 0 0 0
35 37 2 0 0 0 0
35 59 1 0 0 0 0
37 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide
4.2 InChl
InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1
4.3 InChlKey
ONPGOSVDVDPBCY-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C
4.5 lsomeric SMILES
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C
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
