3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
3.1149 -1.1207 3.0606 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9668 -0.8914 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9246 -1.9175 -0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1811 0.5429 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 -0.2392 -1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7921 -0.4066 -0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -0.6248 0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 2.6560 0.4938 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9175 1.3782 0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 0.2908 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 1.5401 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 -0.8691 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 0.2807 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9440 -0.2069 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 -0.7899 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8246 0.4414 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0638 1.5904 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3256 1.2633 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 -0.8276 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 -0.6955 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 -0.9854 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1633 -0.6050 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -0.9191 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5527 -0.5385 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4794 -0.4080 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6917 1.8910 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6201 2.5144 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 -3.1376 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7410 0.7934 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 -1.8028 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7318 -0.6183 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7693 -0.7819 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4975 1.8289 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1792 1.3533 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 2.5460 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9463 -0.5462 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 -1.1604 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 -0.4835 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 -0.3630 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9601 -0.7462 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5123 1.3460 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0135 2.9271 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8386 1.9009 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0497 3.4167 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 -3.1137 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9363 -3.9290 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6641 -3.4028 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3853 1.7511 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8287 0.8397 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4890 -0.0147 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 25 2 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
6 36 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
7 40 1 0 0 0 0
8 11 1 0 0 0 0
8 27 2 0 0 0 0
9 13 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 35 1 0 0 0 0
18 26 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
24 39 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-propylurea
4.2 InChl
InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)
4.3 InChlKey
VPBYZLCHOKSGRX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC3=CC(=C(C=C32)OC)OC)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
