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
-5.4340 -1.7836 -2.3137 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.8062 -2.4343 0.2324 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 -3.7492 -2.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 0.6502 1.8919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 2.5797 0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 -2.1558 0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 0.7171 0.8769 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5340 3.5532 -1.5636 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 2.3750 -0.7824 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3829 -1.6043 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 -3.6232 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2647 -1.7267 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 -1.5340 2.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -4.1763 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 -2.3240 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -0.6683 2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8853 1.3703 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 1.8697 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 1.1354 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 2.3335 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2398 2.8452 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 3.0596 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 1.6840 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 -0.0816 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 3.2798 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8303 -0.4886 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1942 -0.4691 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2591 3.5836 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 -1.2831 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 -1.2635 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7136 -1.6706 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2845 -2.1873 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7331 -0.5878 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 -3.9640 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 -4.0338 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3125 -2.0508 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2412 -0.6340 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 -2.5314 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0544 -1.0951 3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 -5.2707 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -3.8649 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -1.9490 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 -2.0538 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 -0.6304 3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 -1.1259 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 0.4065 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 3.8215 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9858 0.7636 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4723 3.8534 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2451 -0.2041 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9058 -0.1587 2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 3.6466 -0.5341 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8499 4.5703 -0.4365 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0958 3.3073 -1.7261 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9119 -1.5653 2.5184 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 3 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)-7-(trideuteriomethoxy)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)/i1D3
4.3 InChlKey
XGALLCVXEZPNRQ-FIBGUPNXSA-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]C([2H])([2H])OC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
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
