3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
7.5386 -0.5179 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 -0.0408 0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 -0.1590 0.3319 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5032 2.0771 0.3870 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 2.6993 0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5987 -3.7911 -0.4708 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 -0.3316 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -0.7953 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 0.8985 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 0.1667 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2518 -1.0566 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 0.6354 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4795 -1.1974 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4014 0.3394 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9613 -0.8741 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8854 0.6255 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 0.7908 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1991 0.3830 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1609 1.4048 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5696 -0.9671 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 2.9651 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4908 1.0356 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 -1.3075 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8671 -0.3048 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2882 -2.6778 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 -1.1486 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 -0.0470 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 -1.7425 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 1.1787 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 1.7628 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 0.9659 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -1.3341 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 -1.9207 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 1.5497 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 -0.1224 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3648 -2.0803 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1290 -1.4424 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 1.2585 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2845 -0.4625 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 -1.0244 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1201 -0.0609 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4956 -1.7540 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3632 0.8490 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0420 1.4895 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8423 -1.7726 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 4.0097 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2625 1.8014 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9176 -0.5463 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
3 40 1 0 0 0 0
4 17 2 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 21 2 0 0 0 0
6 25 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile
4.2 InChl
InChI=1S/C19H23N5O/c20-12-14-1-6-18-17(11-14)19(22-13-21-18)23-15-2-4-16(5-3-15)24-7-9-25-10-8-24/h1,6,11,13,15-16H,2-5,7-10H2,(H,21,22,23)
4.3 InChlKey
HVQXFGHHSFTACS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1NC2=NC=NC3=C2C=C(C=C3)C#N)N4CCOCC4
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
