3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.5038 -2.7510 -0.3277 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 2.6687 0.0521 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 3.1962 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0675 -1.9939 -1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 1.9985 0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4656 -2.7047 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6885 0.6805 0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0776 -0.8353 0.2793 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 0.5453 -0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7877 0.3934 2.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8993 0.4851 -0.2751 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4166 0.8432 -0.4610 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6242 1.5433 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 2.2905 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3595 2.9348 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 0.5341 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1465 -1.9710 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 0.4004 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 0.2451 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3369 -3.2019 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 0.2505 2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 0.0945 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4854 0.0978 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 0.4000 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 0.2507 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 -0.0556 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4260 -4.3967 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 -1.3281 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 1.0691 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 0.9212 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8772 -1.4760 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6960 -0.3514 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3963 2.5936 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6999 -3.3707 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3631 0.4846 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 0.1662 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2798 1.4993 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7022 1.3442 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2292 2.6079 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 2.4022 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8031 3.0557 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8077 3.6895 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1904 0.6998 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1052 -0.9238 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4028 -3.1203 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0211 0.1368 3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 -0.0243 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 0.5183 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 0.2569 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5649 -5.2902 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3651 -4.5218 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7768 -0.4667 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9644 3.4954 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5485 2.8755 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0518 1.9047 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0777 -4.3736 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7778 -3.4632 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4546 -2.8319 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 17 2 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 31 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 43 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 44 1 0 0 0 0
9 16 1 0 0 0 0
9 18 2 0 0 0 0
10 16 2 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 27 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
4.2 InChl
InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1
4.3 InChlKey
MGZKYOAQVGSSGC-DLBZAZTESA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1Cl)C2=CC3=CN=C(N=C3C=C2)NC4COCCC4NC(=O)C=C)Cl)OC
4.5 lsomeric SMILES
COC1=CC(=C(C(=C1Cl)C2=CC3=CN=C(N=C3C=C2)N[C@@H]4COCC[C@@H]4NC(=O)C=C)Cl)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
