3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-5.2942 1.4627 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 -1.3372 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5712 0.9524 -0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5525 0.8268 -0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 -0.2827 -0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 0.2769 -0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3327 -2.8578 0.7035 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 2.1303 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 2.0234 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 0.9316 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 -0.2611 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9113 3.3869 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 3.2017 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4182 -1.5388 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 4.5482 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 4.4551 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9275 -0.5078 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4158 -0.1633 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1696 0.1057 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8070 -1.8883 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 -2.6681 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6567 -1.6889 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3212 -0.6813 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9587 -2.6751 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2158 -2.0717 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 -3.8883 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7377 -3.9297 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3690 2.1386 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 3.5174 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7700 3.1562 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 1.8494 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 5.5209 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 5.3567 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 1.2818 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8784 -2.4372 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 -2.6234 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3041 -0.2183 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1700 -0.8595 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 -3.7580 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1126 -2.6844 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 -4.7784 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2972 -4.8571 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2700 1.8361 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4223 3.2135 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 1.9366 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 28 1 0 0 0 0
2 18 2 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
3 31 1 0 0 0 0
4 9 1 0 0 0 0
4 11 2 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 21 1 0 0 0 0
14 22 2 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 35 1 0 0 0 0
21 26 2 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-methoxyphenyl)-3-(2-pyridin-3-ylquinazolin-4-yl)urea
4.2 InChl
InChI=1S/C21H17N5O2/c1-28-18-11-5-4-10-17(18)24-21(27)26-20-15-8-2-3-9-16(15)23-19(25-20)14-7-6-12-22-13-14/h2-13H,1H3,(H2,23,24,25,26,27)
4.3 InChlKey
YRAFEJSZTVWUMD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1NC(=O)NC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4
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
