3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
3.6196 2.2581 -1.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0894 1.5434 2.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 -0.5519 1.0262 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3311 1.2205 0.7152 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 1.5170 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 0.4561 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 -0.2440 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 1.1532 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 0.6676 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 2.0026 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 -0.7124 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2536 1.4031 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0628 0.1996 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 -1.6268 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 1.0681 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 -1.7859 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 0.0330 -1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 0.2631 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7440 -1.9567 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0783 -1.0494 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 -1.1085 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 0.8701 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5633 -1.8733 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2276 0.1053 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3375 -1.2663 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 -3.3399 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0554 0.7542 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8165 -0.5988 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 -1.1321 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 0.4216 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 1.7819 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 0.1048 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 1.5113 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 2.8804 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 2.3745 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 2.3623 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1036 -1.4879 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7984 -1.6902 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 -2.5912 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3671 -2.5316 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5282 0.7448 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3944 -2.8016 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9900 -1.1773 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0753 -1.5799 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2549 1.9395 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0267 -1.8626 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9399 -3.8741 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4548 -3.5354 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7336 -3.7585 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5220 0.7404 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0131 0.2375 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2842 1.7935 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
13 17 2 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 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
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-(3,5-dimethylbenzoyl)-1-methylspiro[3H-quinazoline-2,4'-piperidine]-4-one
4.2 InChl
InChI=1S/C22H25N3O2/c1-15-12-16(2)14-17(13-15)21(27)25-10-8-22(9-11-25)23-20(26)18-6-4-5-7-19(18)24(22)3/h4-7,12-14H,8-11H2,1-3H3,(H,23,26)
4.3 InChlKey
WYWSZAFJOBGRKJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)C(=O)N2CCC3(CC2)NC(=O)C4=CC=CC=C4N3C)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
