3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
1.7299 -1.0855 4.0046 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 1.3986 2.5662 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 -2.5185 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0332 -0.9916 -2.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2120 3.0449 -0.1831 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 4.1458 -0.7112 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0199 -1.2882 0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 -1.0893 1.2937 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 -1.0028 2.8765 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 0.1125 -2.9391 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 -3.7855 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 -3.8800 -1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 -4.5988 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 -1.5310 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3111 -0.3012 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 0.6885 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 1.9744 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -1.7711 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1733 2.4052 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 1.6011 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 0.4485 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9514 -0.7812 2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 0.2615 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 1.0428 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4052 3.7489 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3052 0.0435 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 1.3810 -2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 0.6017 -2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 -0.3631 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5046 -0.0723 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 3.1006 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 -0.7822 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 -0.1572 2.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3778 -4.3500 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2156 -3.0171 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 -4.4742 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 -5.6776 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 -4.2130 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 -2.7243 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 1.2660 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 4.4594 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 1.8070 -2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 0.4412 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1689 2.3887 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 4.1103 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6399 2.8499 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 0.8948 2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6026 -0.4650 3.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8548 -1.8655 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2796 -0.9156 3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 -0.7120 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 49 1 0 0 0 0
8 29 2 0 0 0 0
9 33 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 30 3 0 0 0 0
11 12 1 0 0 0 0
11 13 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
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
20 24 2 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
23 29 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 32 1 0 0 0 0
27 28 2 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 33 1 0 0 0 0
31 44 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-2-methylpyrazol-3-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
4.2 InChl
InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)
4.3 InChlKey
BZKIOORWZAXIBA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C=N1)C2=CC3=C(C=C2)C(=O)NN=C3CN)C4=C(C(=CC(=C4F)Cl)OC5CC5)C#N
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
