3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
1.2732 1.6491 0.6641 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 -3.6386 -0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3153 -1.4007 -1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 -0.7729 -0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5946 1.6219 -0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 0.3223 -0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 0.4119 0.3509 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 2.7641 -0.7542 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8185 -0.4717 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4827 1.3302 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6138 0.1432 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 -0.4674 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 -1.2455 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -2.0540 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1135 0.8674 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3394 -2.3713 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 0.1197 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3538 2.3524 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 0.7520 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 -1.3933 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5531 1.0455 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 -1.0998 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 3.2059 -1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 0.0959 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4852 0.8791 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3577 1.5635 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 -0.6640 2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0083 0.1192 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1596 -0.6524 2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7241 1.4232 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9504 0.1516 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 -4.5865 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6612 -2.7831 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5871 2.4666 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5643 -2.3408 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 2.0097 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8895 -1.8466 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7062 4.1312 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 0.1231 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1750 1.4607 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 2.3935 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -1.2471 3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0765 0.1268 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5663 -1.2404 3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4498 2.1380 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8928 -0.3469 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 -4.6596 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 -4.4193 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3747 -5.5667 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
8 23 2 0 0 0 0
9 31 2 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
11 13 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 24 2 0 0 0 0
15 25 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 27 1 0 0 0 0
24 39 1 0 0 0 0
25 28 2 0 0 0 0
25 40 1 0 0 0 0
26 30 2 0 0 0 0
26 41 1 0 0 0 0
27 29 2 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
30 31 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
4.2 InChl
InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
4.3 InChlKey
KVHRYLNQDWXAGI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CN(N=C(C1=O)C2=CC=NN2C3=CC=CC=C3)C4=C(C=C(C=C4)N5C=CC=N5)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
