3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-1.6920 3.0935 -0.9167 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 -2.8299 1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 -3.1867 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 2.0026 1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 2.7899 -0.3492 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6686 1.3381 -1.5351 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -2.3889 -0.5758 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 2.9481 1.3797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2509 2.3593 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 1.0142 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 1.2584 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9736 -0.0445 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8770 1.7583 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5543 3.4025 2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 0.4956 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6834 -1.2723 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 1.9380 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3686 0.3291 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3529 -1.5435 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2255 0.1735 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 -0.5665 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 -2.2826 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9637 -0.9211 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 -1.8052 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0454 2.5135 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -1.9822 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1873 -0.8366 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8971 -2.0647 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3837 3.6280 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 -2.6404 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -2.5618 2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 -4.1156 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 3.8573 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 1.5760 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9052 0.6553 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 2.5636 3.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 3.8594 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 4.1402 2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5341 1.9992 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 -2.0504 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8221 -0.6240 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4698 1.1244 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 -0.3976 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4338 -3.2447 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6796 -1.0781 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1621 -0.6671 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6461 -2.8511 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3409 -1.9201 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 3.6171 -3.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3003 4.5954 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4081 3.5270 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 -1.7126 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 -3.2831 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 -3.1619 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -3.4858 3.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 -2.3176 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8765 -1.7991 3.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 -4.9894 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4414 -3.6747 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 -4.4397 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 24 1 0 0 0 0
2 31 1 0 0 0 0
3 26 1 0 0 0 0
3 32 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 13 2 0 0 0 0
5 25 1 0 0 0 0
6 18 1 0 0 0 0
6 25 2 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 20 2 0 0 0 0
13 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 27 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
25 29 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
4.2 InChl
InChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m1/s1
4.3 InChlKey
WEGLOYDTDILXDA-OAHLLOKOSA-N
4.4 Canonical SMILES
CC1=NC2=CC(=C(C=C2C(=N1)NC(C)C3=CC(=CS3)C4=CC=CC=C4CNC)OC)OC
4.5 lsomeric SMILES
CC1=NC2=CC(=C(C=C2C(=N1)N[C@H](C)C3=CC(=CS3)C4=CC=CC=C4CNC)OC)OC
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
