3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
5.0807 -1.4975 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 3.7225 0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7202 -0.0489 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 1.6113 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3566 -0.3156 0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8975 0.6169 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0133 -1.2388 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4714 0.4950 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7489 -0.4046 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9026 -2.1795 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 0.2249 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0242 -0.6572 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 1.8368 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 2.4944 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 -0.0763 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 2.1319 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 1.3748 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8902 -2.0511 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 -0.8955 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 -2.8598 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2926 -2.2837 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 1.0611 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6438 1.4111 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 -1.7691 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 -0.9226 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -0.7872 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6843 0.0569 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 -3.0235 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 -2.5843 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 2.5100 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4186 3.2129 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4103 1.8230 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 -2.5283 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4264 -0.4642 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9218 -3.9410 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 -2.9163 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one
4.2 InChl
InChI=1S/C16H15N3O2/c20-15-11-14(18-7-9-21-10-8-18)17-16-13-4-2-1-3-12(13)5-6-19(15)16/h1-6,11H,7-10H2
4.3 InChlKey
BVRDQVRQVGRNHG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=CC(=O)N3C=CC4=CC=CC=C4C3=N2
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
