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
-3.4884 0.7146 -2.0399 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.9607 1.7645 -0.8465 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9692 -0.8500 -0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5316 -1.3160 -0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6969 -1.3106 -0.8352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 0.2408 0.8204 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7334 3.7948 0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 2.5847 0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 1.4053 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 0.2318 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 2.6415 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 0.2056 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 1.4488 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5241 1.4496 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7897 2.6383 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 -0.9957 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 -0.1469 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 0.4026 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 -1.0857 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 -0.9202 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 -2.3163 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 0.0168 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 -1.4714 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -1.0800 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4151 3.7039 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8283 -0.8981 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5314 -3.0374 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5007 -2.1005 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2610 0.3735 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6544 -2.0030 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5368 0.5424 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9301 -1.8340 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3714 -0.5613 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8922 -2.2322 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0370 -0.7480 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5870 1.5202 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 3.5785 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 -0.3777 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8421 1.1236 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6710 -1.5250 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 -2.7293 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9901 -2.2095 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1787 -0.1894 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 -1.9349 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8648 4.6364 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6708 -4.1073 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6183 1.2396 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3201 -2.9991 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5799 -2.6934 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3646 -0.4294 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2736 -3.2682 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 31 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 34 2 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 11 1 0 0 0 0
7 25 2 0 0 0 0
8 13 2 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
12 35 1 0 0 0 0
14 15 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 27 1 0 0 0 0
21 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 34 1 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
34 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-carbaldehyde
4.2 InChl
InChI=1S/C26H17ClFN3O3/c27-22-12-19(5-8-25(22)33-14-16-2-1-3-18(28)10-16)31-26-21-11-17(4-7-23(21)29-15-30-26)24-9-6-20(13-32)34-24/h1-13,15H,14H2,(H,29,30,31)
4.3 InChlKey
XQPZOUAAXRXPAM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)C=O)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
