3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
6.5011 -3.3406 0.4355 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3252 5.3569 -0.4766 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8510 -0.4386 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 -2.6191 -1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 0.9958 -0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 -1.7008 0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 1.2164 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 0.5914 -0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5433 -2.4561 0.3001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1890 -0.9738 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 -0.6961 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3452 -1.8544 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6731 -1.6338 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 0.5094 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 -1.5789 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 -3.7635 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0551 2.6479 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 -1.3524 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1205 3.3236 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 3.3556 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7247 -2.5610 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 -0.7584 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1969 4.7072 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 4.7391 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 -3.1758 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7134 -1.3731 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 5.4150 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 -2.5818 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8005 -2.6835 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 -1.0659 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6139 -2.1938 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4424 -1.3547 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 -2.6571 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 -3.5804 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2594 -4.3600 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 -4.3649 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 2.8054 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0728 2.8612 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -3.0393 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 0.1793 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 5.2897 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1548 -4.1136 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4785 -0.8997 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5760 0.0560 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 6.4919 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 44 1 0 0 0 0
4 12 2 0 0 0 0
5 14 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 11 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 27 2 0 0 0 0
24 27 1 0 0 0 0
24 41 1 0 0 0 0
25 28 2 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-3-oxopyridazine-4-carboxamide
4.2 InChl
InChI=1S/C20H17ClFN3O3/c1-12(11-26)23-19(27)17-10-18(13-5-7-14(21)8-6-13)24-25(20(17)28)16-4-2-3-15(22)9-16/h2-10,12,26H,11H2,1H3,(H,23,27)/t12-/m0/s1
4.3 InChlKey
RFGRNBWAUZSMBN-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(CO)NC(=O)C1=CC(=NN(C1=O)C2=CC(=CC=C2)F)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
C[C@@H](CO)NC(=O)C1=CC(=NN(C1=O)C2=CC(=CC=C2)F)C3=CC=C(C=C3)Cl
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
