3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
4.3382 -1.4239 -0.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5036 3.0424 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 -1.3158 0.1921 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8028 1.5154 0.3106 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 0.8123 -0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 -2.3855 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 0.0020 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 -2.2205 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3457 0.2209 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1484 -0.8012 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9617 -1.5406 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 -0.5242 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 -0.5022 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 1.8771 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 0.6605 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -0.7136 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 1.6252 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5529 0.2510 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7409 1.4205 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1083 -3.3669 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 -2.3851 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 0.1472 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 0.7887 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 -2.5468 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 -2.8792 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 -1.5678 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3265 -2.5275 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 2.2448 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 1.0378 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5788 0.8295 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 -1.6196 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1723 2.5341 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 0.0918 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4465 2.1712 -0.9745 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 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 28 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-benzyl-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C14H15N3O2/c18-13-11-6-7-17(8-10-4-2-1-3-5-10)9-12(11)15-14(19)16-13/h1-5H,6-9H2,(H2,15,16,18,19)
4.3 InChlKey
DYNBNPAECUWPPS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=C1C(=O)NC(=O)N2)CC3=CC=CC=C3
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
