3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.7239 1.9033 0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 4.7232 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -1.6646 0.9917 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2634 0.1317 0.5853 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 -0.2610 -0.2575 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 2.4446 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 2.8258 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 3.8000 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 4.1685 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4776 0.5257 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 -0.7855 1.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0666 -1.1999 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0248 -2.1194 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2566 -1.5857 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 -0.1268 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 -1.5299 2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 -3.5062 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 -2.4750 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1030 -0.8368 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 1.1709 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -4.3719 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0205 -3.8554 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 -0.2300 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 1.7775 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2234 1.0769 -1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 2.5432 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 1.7865 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 2.4271 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 2.9661 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 3.6734 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8052 4.2335 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4857 4.8737 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8922 4.0537 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 5.6120 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 0.0012 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 -2.5740 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -2.3464 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 -1.9681 3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9698 -0.8580 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 -3.9554 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 -2.0961 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 -1.8614 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 1.7244 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -5.4439 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -4.5243 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 -0.7767 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4156 2.7952 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7291 1.5490 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 10 1 0 0 0 0
4 12 2 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine
4.2 InChl
InChI=1S/C20H23N5/c1-15(16-7-3-2-4-8-16)22-19-17-9-5-6-10-18(17)23-20(24-19)25-13-11-21-12-14-25/h2-10,15,21H,11-14H2,1H3,(H,22,23,24)
4.3 InChlKey
LOGWGZNWEWFTJV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)N4CCNCC4
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
