3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
5.4504 -1.8396 -2.3388 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7994 -2.5451 0.2040 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 -3.7415 -2.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 0.6834 1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6965 2.6498 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7667 -2.0913 0.1075 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 0.6736 0.8703 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 3.5667 -1.5437 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 2.3466 -0.7696 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4244 -1.5037 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 -3.5570 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4410 -1.6836 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4715 -1.4823 2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 -4.1474 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 -2.3187 -2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2332 -0.6451 2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 1.3981 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 1.8695 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4628 1.1400 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3611 2.3795 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 2.8631 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5251 3.1006 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 1.6608 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4761 -0.1420 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9502 3.2704 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 -0.5406 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2149 -0.5545 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1596 3.6712 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9811 -1.3515 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3367 -1.3656 1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7198 -1.7640 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3427 -2.0455 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7350 -0.4728 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 -3.8873 1.0908 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7607 -3.9539 0.2802 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4090 -0.5936 -1.2444 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4937 -1.9942 -1.1122 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0087 -1.0363 3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -2.4905 2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -3.8487 -1.0873 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0917 -5.2407 -0.9803 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2827 -2.0648 -3.2529 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7150 -1.9579 -2.4412 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6705 -1.1124 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -0.6260 3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 0.3949 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8925 3.8762 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 0.7140 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 3.8405 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 -0.2365 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9282 -0.2510 2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7337 4.6480 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9985 3.4030 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2424 3.7518 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9119 -1.6871 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 21 1 0 0 0 0
8 25 2 0 0 0 0
9 23 2 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
22 47 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 30 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
M ISO 8 34 2 35 2 36 2 37 2 40 2 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine
4.2 InChl
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/i6D2,7D2,9D2,10D2
4.3 InChlKey
XGALLCVXEZPNRQ-IHGLQNJRSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
4.5 lsomeric SMILES
[2H]C1(C(OC(C(N1CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)OC)([2H])[2H])([2H])[2H])([2H])[2H])[2H]
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
