3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-4.4817 -0.6934 -0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3856 1.6900 0.7283 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -2.2983 0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9724 2.1233 -0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 3.3933 -0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 -1.2544 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 -0.0748 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 -2.5995 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 -2.5217 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 -1.4291 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 -0.0726 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -0.1942 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 1.0650 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 -1.5823 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 0.8254 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 -1.2879 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1314 -0.5297 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5808 0.6655 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 1.1030 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1909 2.2719 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 -0.3228 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7550 1.7236 2.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5305 -3.5476 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 -2.5514 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 -2.5935 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 -3.3665 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7244 -2.5339 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 1.7630 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9125 -0.0675 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 2.1049 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9774 0.7417 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1979 -0.5115 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 -0.9239 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3089 0.8198 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4009 2.5910 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 1.8262 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
17 18 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,10-dimethoxy-2,4-dioxo-6,7-dihydropyrimido[6,1-a]isoquinoline-1-carbaldehyde
4.2 InChl
InChI=1S/C15H14N2O5/c1-21-11-5-8-3-4-17-13(9(8)6-12(11)22-2)10(7-18)14(19)16-15(17)20/h5-7H,3-4H2,1-2H3,(H,16,19,20)
4.3 InChlKey
HBJHUJYZKAJOFS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CCN3C2=C(C(=O)NC3=O)C=O)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
