3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
1.1614 2.4877 0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 0.4049 0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 0.6376 -0.3009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6537 -1.7239 0.9990 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 4.7572 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 4.6455 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 3.4208 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 3.1869 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 1.1169 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4309 -0.9293 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 -1.1624 1.4505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6017 -1.5502 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 -0.6990 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7557 -0.7323 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5950 -2.1383 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7657 -2.9463 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 -1.2839 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 -1.4685 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5577 0.3874 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 -3.5038 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9908 -2.6714 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 -1.0724 -1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3604 0.7834 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 0.0534 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 4.8554 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1317 5.6115 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 4.8387 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4333 5.3436 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 3.1467 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 3.4695 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4120 2.8290 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8359 3.0689 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 -0.2777 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 -2.6819 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 -3.0670 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -2.4058 3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5182 -1.7039 2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 -3.6343 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 -0.6543 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 -2.3601 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 0.9619 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0946 -4.5814 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9287 -3.0983 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5279 -1.6431 -2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9950 1.6599 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9742 0.3612 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 9 1 0 0 0 0
2 10 2 0 0 0 0
3 9 2 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1-phenylethyl)-2-pyrrolidin-1-ylquinazolin-4-amine
4.2 InChl
InChI=1S/C20H22N4/c1-15(16-9-3-2-4-10-16)21-19-17-11-5-6-12-18(17)22-20(23-19)24-13-7-8-14-24/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,22,23)
4.3 InChlKey
HKGJEZIGDHFJFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)N4CCCC4
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
