3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-4.0165 2.5992 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 0.1620 -1.0635 O 0 5 0 0 0 0 0 0 0 0 0 0
7.1002 -0.2111 1.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 1.3137 0.0615 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 -1.0601 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -0.0894 0.0060 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1098 2.3873 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 1.7357 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0272 0.2823 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4892 0.0552 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 1.5103 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2312 0.2459 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 -0.6907 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 -0.9796 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 -0.5351 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 0.2820 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -2.1664 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3482 -0.9117 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6761 -2.1331 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 -0.2574 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 -0.6688 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 -0.1093 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3904 -0.5204 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0857 -0.2406 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3724 3.1540 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1399 2.8475 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 1.8956 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 2.1503 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 -1.7105 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1707 1.2235 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 -3.1280 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4341 -0.8905 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2395 -3.0614 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 -0.1527 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 -0.8866 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 0.1084 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 -0.6295 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 3 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
4.2 InChl
InChI=1S/C18H13N3O3/c22-18-15-3-1-2-4-16(15)19-17-13(9-10-20(17)18)11-12-5-7-14(8-6-12)21(23)24/h1-8,11H,9-10H2
4.3 InChlKey
RBNFRLBSNHVGFY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2C(=NC3=CC=CC=C3C2=O)C1=CC4=CC=C(C=C4)[N+](=O)[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
