3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
3.5182 3.0724 0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 -1.9432 1.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 2.5267 -0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 1.7873 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9102 -3.3722 0.7778 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2672 -2.5901 -1.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 -3.5193 1.9002 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0049 -2.7928 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 -1.3813 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 -3.8652 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -2.9699 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 -0.3490 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 0.9573 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 -1.0938 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 2.9806 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 1.2386 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 2.6018 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5697 4.2297 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 -1.0549 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 1.2584 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 2.1679 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2759 0.2262 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1151 2.0476 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 0.2197 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -3.2178 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 -1.3215 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 3.8497 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 4.6637 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 0.9861 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0876 -0.2875 -1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 -2.1493 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 5.1224 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8675 -3.5211 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5525 -4.5072 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 -3.8738 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 -3.6939 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6606 -4.8755 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 -2.3620 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2460 -2.6794 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 -4.0114 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -0.6002 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5605 -1.8569 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 3.2655 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7506 2.2811 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 1.2025 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3196 0.4508 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 0.4139 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 0.9234 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1753 5.6340 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 4.2599 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8588 1.7730 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 -0.4686 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 4.5960 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 6.0056 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 5.4748 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2967 -4.5321 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 -5.4024 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7496 -4.2494 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4808 -4.7008 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 31 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 43 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
4 48 1 0 0 0 0
5 31 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 26 1 0 0 0 0
6 33 2 0 0 0 0
7 25 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 2 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
14 22 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 24 2 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 32 1 0 0 0 0
19 24 1 0 0 0 0
19 26 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
24 47 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
4.3 InChlKey
ZGBGPEDJXCYQPH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(C)(C)C#N)NC3=CC4=C(C=C3)N=CN(C4=O)C
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
