3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-4.0181 1.0391 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 1.7036 0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 1.3296 -0.8207 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6437 -0.9115 -1.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 -3.0296 2.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7671 3.6701 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 3.0574 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 2.9661 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0175 0.7947 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 -0.5738 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2190 3.3934 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 1.9053 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7001 -1.4124 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -1.1087 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 1.6738 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4024 2.7430 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 1.2549 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7257 -2.4875 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 -2.7884 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 -3.3280 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7182 0.4321 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 -0.3455 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9568 -1.0292 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 -1.0092 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9604 -2.4240 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -2.4040 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0285 -3.1113 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 4.7291 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 3.6618 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8958 3.1159 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 3.6483 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 1.4715 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 4.2236 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 1.5777 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1758 -0.4709 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 3.0729 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 0.4408 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 -3.4679 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 -4.4082 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 0.8293 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 -4.0323 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 -2.4167 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 -0.5181 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9184 -0.4598 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 -2.9749 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9247 -2.9392 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0318 -4.1973 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 32 1 0 0 0 0
3 9 2 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 21 2 0 0 0 0
5 18 1 0 0 0 0
5 41 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-[2-(4-phenoxyphenyl)ethyl]quinazoline-4,6-diamine
4.2 InChl
InChI=1S/C22H20N4O/c23-17-8-11-21-20(14-17)22(26-15-25-21)24-13-12-16-6-9-19(10-7-16)27-18-4-2-1-3-5-18/h1-11,14-15H,12-13,23H2,(H,24,25,26)
4.3 InChlKey
IBAKVEUZKHOWNG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CCNC3=NC=NC4=C3C=C(C=C4)N
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
