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
-1.1440 1.0173 -3.5228 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 -0.2669 2.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7842 -4.7716 -0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2921 0.8697 2.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 3.1916 -0.0489 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.4954 -2.4084 1.1449 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4067 -2.7510 -0.9412 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 0.6979 -0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2379 -3.4577 -1.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 2.7849 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4087 1.3302 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 -0.5056 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 0.8512 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0865 -1.3878 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 2.6568 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 0.4597 -2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2190 -1.0334 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 -0.8925 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 4.1941 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0726 -3.1982 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 1.9738 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0082 2.8095 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 1.5959 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2436 -2.9906 2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 1.4434 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 2.2790 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4087 -4.6703 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 1.0417 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 5.5433 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9484 0.1159 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 -1.3842 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4405 -2.0906 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3152 -2.1082 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 6.6509 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3803 -3.4798 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7738 -4.1100 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 3.0997 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0184 3.3368 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 1.5323 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0736 -1.5739 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 4.0116 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 4.1247 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4883 1.8344 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8181 3.3521 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1758 -3.4236 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4900 -2.2433 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -3.7731 2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 0.9082 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 2.4491 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 -5.1979 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 -5.1221 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 0.7865 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5022 0.4421 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4668 0.5162 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0081 -5.7177 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9098 -1.5718 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 -1.6153 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8166 7.6330 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 -4.0512 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7011 -5.1919 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 2 0 0 0 0
3 27 1 0 0 0 0
3 55 1 0 0 0 0
4 28 2 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 14 1 0 0 0 0
7 20 2 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
8 52 1 0 0 0 0
9 33 1 0 0 0 0
9 36 2 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 18 2 0 0 0 0
18 40 1 0 0 0 0
19 29 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 27 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
29 34 3 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 35 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[7-chloro-2-(hydroxymethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
4.2 InChl
InChI=1S/C27H24ClN5O3/c1-3-11-33(16-20-12-22-24(13-23(20)28)31-25(17-34)32(2)27(22)36)21-8-6-19(7-9-21)26(35)30-15-18-5-4-10-29-14-18/h1,4-10,12-14,34H,11,15-17H2,2H3,(H,30,35)
4.3 InChlKey
LYLSVBJJUVIZMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=NC2=C(C1=O)C=C(C(=C2)Cl)CN(CC#C)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4)CO
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
