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
3.1562 -3.0785 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 -0.4442 -1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8358 2.7582 1.6426 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1483 0.3761 0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -1.0360 0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 0.5784 1.6151 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3850 -0.3111 0.4502 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 -0.6731 0.8707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6656 -1.9227 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1563 -3.0562 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 -2.4265 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9913 -0.0267 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1456 -0.4649 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8168 1.2935 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 1.6211 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 0.7448 2.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9914 -0.2928 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6203 2.3243 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7880 0.7387 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6001 2.0451 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 -0.0983 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7896 0.0365 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 -0.0238 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0205 0.2457 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9390 0.1852 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0951 0.3203 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3735 0.5869 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 -2.0879 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 -1.9217 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 -3.3749 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 -3.9121 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 1.1926 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 1.4466 3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0953 -0.1885 3.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 -1.2895 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 -0.3821 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5057 3.3511 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5530 0.5196 -2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2209 2.8451 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 -0.0205 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 -0.1191 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9974 0.2430 -3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0175 0.4808 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1656 0.6680 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6243 -0.2673 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3619 1.5309 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 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
12 14 1 0 0 0 0
12 17 2 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR)-N-(3-methoxyphenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
4.2 InChl
InChI=1S/C20H19N3O4/c1-22-18(25)15-8-3-4-9-16(15)23-17(24)10-11-20(22,23)19(26)21-13-6-5-7-14(12-13)27-2/h3-9,12H,10-11H2,1-2H3,(H,21,26)/t20-/m1/s1
4.3 InChlKey
BHWYGVPLCBBGPT-HXUWFJFHSA-N
4.4 Canonical SMILES
CN1C(=O)C2=CC=CC=C2N3[C@]1(CCC3=O)C(=O)NC4=CC(=CC=C4)OC
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
