3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
3.5838 -1.2511 -2.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3520 0.4222 -1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6696 0.7137 3.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 1.9810 -1.3364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7185 -0.6290 -0.7809 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 -0.8678 1.5329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 -1.1188 0.4592 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0843 0.1901 0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7244 -1.1657 0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7066 -2.6454 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 -2.6346 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8828 -1.4258 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3704 0.5825 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 -0.5154 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 1.0846 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 0.3089 1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4919 -1.8097 2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1062 1.3051 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8861 2.3006 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7147 2.5149 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6013 3.0142 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 -0.7873 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9471 -1.5011 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 0.2526 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3017 -1.1753 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 0.5786 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 -0.1355 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6972 1.1922 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1903 1.2213 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 -3.1726 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7887 -3.1969 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 -3.5459 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -2.4914 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -1.5378 2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 -1.7244 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -2.8463 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2056 0.9719 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 -1.9096 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 2.7046 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2735 3.0699 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 3.9550 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 -2.3136 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7888 0.8483 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0131 -1.7401 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0585 1.3951 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6959 -0.3768 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6317 2.0320 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6270 0.2714 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4130 1.3873 0.6997 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 28 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 16 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 46 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 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
28 29 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR)-N-(4-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
4.2 InChl
InChI=1S/C21H20N4O4/c1-13(26)22-14-7-9-15(10-8-14)23-20(29)21-12-11-18(27)25(21)17-6-4-3-5-16(17)19(28)24(21)2/h3-10H,11-12H2,1-2H3,(H,22,26)(H,23,29)/t21-/m1/s1
4.3 InChlKey
BSWFMEBVZOTECQ-OAQYLSRUSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)[C@@]23CCC(=O)N2C4=CC=CC=C4C(=O)N3C
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
