3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-1.6612 3.7977 -1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3057 1.1134 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2170 -0.7351 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 3.1719 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -1.2945 0.4301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 -3.9524 -0.7489 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 -3.4190 -0.3632 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 3.4684 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 3.0844 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6823 4.1916 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 3.4623 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 2.7862 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 3.8682 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 2.1153 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -0.1432 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 -1.7752 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5931 -0.4885 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 -1.0604 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 -2.7192 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 -2.3380 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1207 -2.1927 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4839 -1.1540 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4857 -4.2355 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 -0.6644 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 -1.5025 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 -0.9964 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7632 -0.5249 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2192 -1.3629 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 -0.8741 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7254 -0.0240 1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5350 0.3976 2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4296 4.4445 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 2.7225 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7584 2.2849 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9772 4.0282 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 5.1859 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 4.2246 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 4.2770 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7269 3.6417 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5335 1.8064 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7304 2.7771 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3731 4.6589 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 2.9240 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 1.8865 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 2.1438 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 0.2524 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2638 -3.0497 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 -0.7987 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 -5.2303 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1199 -0.3917 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -1.8722 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -0.6787 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5324 -0.4307 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9425 -2.0670 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5260 -1.6316 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1941 -0.7703 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2520 0.7709 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 19 1 0 0 0 0
6 23 2 0 0 0 0
7 21 2 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
20 47 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 3 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-ethynylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
4.2 InChl
InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27)
4.3 InChlKey
WBKHQQZRHCECKK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCCN4CCOCC4
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
