3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-9.9059 -0.0998 0.8473 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 1.2372 0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 1.9879 -0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7035 -1.5525 1.4468 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1875 -0.5258 -2.6639 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 0.8026 -2.0968 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -1.6384 0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 0.2717 0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2718 -1.0081 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1391 0.6672 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6679 -0.3166 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 -0.1824 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8755 1.1264 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 -0.6624 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9742 -0.8319 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 1.0195 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0284 0.5253 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1969 2.1852 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4343 -1.0752 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0453 -1.1968 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0938 1.1306 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 1.3270 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6605 3.4363 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 -0.0148 -2.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 2.5780 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 3.6327 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5976 -1.9513 2.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7552 0.2667 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6193 -1.4353 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6179 -0.5388 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9488 -2.7529 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9463 -0.9598 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2771 -3.1740 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2759 -2.2775 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 -1.3271 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2881 1.6706 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4887 0.8252 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 2.7307 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -0.9632 2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1063 -1.1597 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 0.1472 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0272 4.2672 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 -0.2955 -3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 2.8107 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 4.6075 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8505 -3.0051 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1050 -1.8120 3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4947 -1.3295 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9395 -0.6090 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6030 -1.7190 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4450 0.4953 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1803 -3.4617 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5339 -4.1999 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3102 -2.6050 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 28 2 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
3 38 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 12 1 0 0 0 0
5 24 2 0 0 0 0
6 13 2 0 0 0 0
6 24 1 0 0 0 0
7 20 2 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
8 49 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 50 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
4.2 InChl
InChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-8-9-22-23(10-16)27-15-28-24(22)30-20-6-3-7-21(12-20)32-25(34)31-19-5-2-4-18(26)11-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34)
4.3 InChlKey
CGDYRZUPKPBLND-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=CC3=C(C=C2)C(=NC=N3)NC4=CC(=CC=C4)NC(=O)NC5=CC(=CC=C5)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
