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
6.7225 -2.7642 0.3750 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7844 -0.6125 0.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 1.0013 -0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 -2.6299 -1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 1.3714 -0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1715 -1.7172 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 0.8237 -0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 4.8892 0.1866 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 4.9746 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3558 -2.5441 0.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1093 -0.8857 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -0.4595 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 0.5884 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2135 -1.8389 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -1.4151 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5233 -1.7744 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 2.8089 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0638 -3.8164 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 -1.0315 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 3.6139 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 3.7007 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -2.2400 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5457 -0.3587 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1831 6.0890 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -2.7757 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8278 -0.8943 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1409 -2.1029 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 -2.8141 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0245 -1.0527 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -2.4850 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4288 -2.3897 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2937 -1.4545 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 -3.5886 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2450 -4.3816 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9443 -4.4663 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9464 3.3979 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 3.4948 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -2.7781 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 0.5806 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 5.8275 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 6.5813 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 6.7373 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4046 -3.7143 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5724 -0.3600 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5312 -0.1511 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 16 1 0 0 0 0
2 45 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
9 21 2 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-chlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
4.2 InChl
InChI=1S/C18H18ClN5O3/c1-11(10-25)21-17(26)15-7-16(12-3-5-13(19)6-4-12)22-24(18(15)27)14-8-20-23(2)9-14/h3-9,11,25H,10H2,1-2H3,(H,21,26)/t11-/m0/s1
4.3 InChlKey
YAGSZKAJPHGVOV-NSHDSACASA-N
4.4 Canonical SMILES
CC(CO)NC(=O)C1=CC(=NN(C1=O)C2=CN(N=C2)C)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
C[C@@H](CO)NC(=O)C1=CC(=NN(C1=O)C2=CN(N=C2)C)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
