3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
2.5675 -2.3288 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 -1.3240 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2286 0.7734 -0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3196 -0.2715 0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 1.4224 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 0.5729 0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 -1.7773 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3943 0.8260 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6312 -0.6189 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9222 1.0447 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3342 -1.3113 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 -0.5040 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 0.3578 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 -0.9359 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 2.7495 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 -1.9649 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 1.1714 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 -1.1989 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0245 -0.0278 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 3.4615 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -0.1162 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5509 0.9421 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0530 1.5278 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7634 -0.6856 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5106 -1.0576 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4859 1.8078 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 1.3566 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1445 -2.1813 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 -1.6350 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4025 2.7215 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 3.3529 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 -2.9937 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 2.0697 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2524 3.5576 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3955 2.9199 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0833 4.4669 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 -1.4213 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 1 0 0 0 0
2 37 1 0 0 0 0
3 21 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 13 2 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-ethyl-5-oxo-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid
4.2 InChl
InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)
4.3 InChlKey
RCIMBBZXSXFZBV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(=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
