3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
3.3937 0.0960 2.4647 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2709 3.4855 0.1002 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8366 2.6763 -0.0204 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7942 1.5926 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 3.5435 1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1306 2.2061 -0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4579 -1.6025 0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6026 4.5648 0.1823 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0737 -1.7001 0.7395 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 -4.6448 -0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6386 -3.9765 0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4103 3.7716 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1885 4.4318 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7701 3.9349 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3104 2.8228 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 -0.6538 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4250 0.7240 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 -2.3134 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 -0.9686 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2639 2.7492 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3382 1.3862 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2225 -3.3553 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9159 -1.6766 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 -2.6960 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5374 4.4024 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5163 -3.0116 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 -1.6703 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5843 -4.8854 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 -0.8975 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -2.4138 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1023 -1.6118 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 -0.8684 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 -2.3845 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 -1.1408 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3305 -0.5423 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4548 0.8158 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4688 -1.3439 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7172 1.3721 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7312 -0.7877 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8553 0.5704 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5172 2.7715 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 3.6402 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 5.4284 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 4.5220 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5447 3.6222 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5494 4.7022 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4673 5.4904 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0099 -0.1648 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8347 3.5733 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9796 0.9509 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9394 -1.4643 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 3.8794 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2879 4.4499 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 5.4035 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2410 -3.7936 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -0.9586 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 -0.3176 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3792 -3.0141 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2952 -5.9262 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8134 -2.9744 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3092 -0.3916 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 -1.9841 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5754 1.4501 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 -2.4037 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6174 -1.4119 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8380 1.0038 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 38 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
7 31 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 47 1 0 0 0 0
9 24 1 0 0 0 0
9 27 1 0 0 0 0
9 56 1 0 0 0 0
10 22 1 0 0 0 0
10 28 2 0 0 0 0
11 24 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
16 23 1 0 0 0 0
17 21 2 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
23 26 2 0 0 0 0
23 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 59 1 0 0 0 0
29 32 1 0 0 0 0
29 57 1 0 0 0 0
30 33 2 0 0 0 0
30 58 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
37 39 2 0 0 0 0
37 64 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
4.2 InChl
InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
4.3 InChlKey
BCFGMOOMADDAQU-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
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
