3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.8043 3.6183 -0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 -0.5708 1.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2764 0.9580 -2.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7181 0.2532 -0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1530 -1.3135 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 2.4658 1.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 -1.0706 -1.5883 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0314 1.4747 0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1600 1.6944 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1540 0.5685 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3185 0.4788 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 2.6364 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9369 -0.7226 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 -0.5295 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7584 -0.6998 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3335 0.1113 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 -1.9297 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1357 -2.0774 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 1.2898 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0434 3.4430 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 -1.1550 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6315 -2.9411 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2318 3.2137 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1201 0.8699 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 -3.2343 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7149 -0.3341 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 -4.0966 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 -4.2431 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8664 1.8426 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4642 1.4579 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 1.8778 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6904 2.6205 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3370 -0.8365 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3538 -2.1980 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 1.6203 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 -1.2164 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4718 2.2304 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 4.4445 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 3.3769 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5978 -2.0922 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 -2.8488 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 3.3179 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9856 3.9867 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5902 1.4912 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3465 -3.3605 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6450 -0.6410 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4452 -4.8835 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5379 -5.1436 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1732 1.0389 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7489 1.7474 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 1.6945 1.4933 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 16 2 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 35 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
13 21 2 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 25 2 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
22 27 1 0 0 0 0
22 41 1 0 0 0 0
23 29 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)-N-propylpropanamide
4.2 InChl
InChI=1S/C22H22N4O3/c1-2-11-23-20(27)19(12-14-13-24-17-9-5-3-7-15(14)17)26-21(28)16-8-4-6-10-18(16)25-22(26)29/h3-10,13,19,24H,2,11-12H2,1H3,(H,23,27)(H,25,29)/t19-/m1/s1
4.3 InChlKey
BRRNGBILCKBHOM-LJQANCHMSA-N
4.4 Canonical SMILES
CCCNC(=O)[C@@H](CC1=CNC2=CC=CC=C21)N3C(=O)C4=CC=CC=C4NC3=O
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
