3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
3.2973 -1.8067 2.9631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -1.3495 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 1.2937 -2.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4633 -2.2267 -0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -0.6180 1.0517 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8838 1.2847 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 0.8376 0.5413 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2434 0.1051 -0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 0.4714 0.8221 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6165 1.2067 2.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 0.0855 3.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 -0.9227 2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 -1.2540 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2352 -0.1387 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5166 2.6988 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 0.7268 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 -0.6322 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7200 3.6098 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 -2.4856 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 -1.2521 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -3.0966 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 -2.4839 -2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 5.0862 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 0.6527 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 1.7525 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6496 -0.6297 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 1.5698 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0172 -0.8125 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8753 0.2873 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9333 -1.0948 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4134 -0.8646 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 1.8835 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 1.7918 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 0.4381 4.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8745 -0.3821 3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 3.0019 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8069 2.8429 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 3.4228 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2221 3.3984 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 -3.0161 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 1.8038 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6552 -0.7867 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8750 -4.0565 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 -2.9610 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 5.7031 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 5.3671 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 5.3171 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 2.7571 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0471 -1.5273 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0227 2.4358 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3388 -1.8337 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8015 0.9563 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9156 -1.8156 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8295 -0.4255 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5867 -0.1902 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 30 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
7 41 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 20 2 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
30 31 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR)-N-(4-acetamidophenyl)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
4.2 InChl
InChI=1S/C23H24N4O4/c1-3-14-26-21(30)18-6-4-5-7-19(18)27-20(29)12-13-23(26,27)22(31)25-17-10-8-16(9-11-17)24-15(2)28/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,31)/t23-/m1/s1
4.3 InChlKey
PVGZIUSQDCNNLD-HSZRJFAPSA-N
4.4 Canonical SMILES
CCCN1C(=O)C2=CC=CC=C2N3[C@]1(CCC3=O)C(=O)NC4=CC=C(C=C4)NC(=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
