3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.2369 1.3081 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 0.5791 2.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 2.2445 3.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 2.4510 -2.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8402 1.7942 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1207 1.4891 -0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 -3.4867 -1.5332 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0399 1.9164 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 0.9528 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 0.7533 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7215 -0.2420 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6754 0.1219 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2627 2.5999 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 2.1296 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 -0.0635 -0.4937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9672 0.8061 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 -1.2925 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0712 0.7510 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 2.4731 2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 1.0793 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8975 -2.4669 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6497 1.9569 2.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 -1.2197 -1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 -3.5545 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 1.6997 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 -2.5725 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 -2.3353 -2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 -4.7209 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 -3.7509 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 -4.8262 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 3.4257 -2.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4696 2.2832 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6789 2.7404 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 1.7252 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 0.6107 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6176 1.1066 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 -0.0064 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0765 -1.0714 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2931 -0.5950 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4295 0.8277 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2097 -0.7706 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8043 3.3039 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 3.1836 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 -0.4151 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 0.0745 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 1.3518 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 3.1160 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 -0.3365 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 -1.7756 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4251 -2.3350 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4632 -5.5776 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7629 0.9127 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 -3.8304 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0035 -5.7497 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 3.9534 -3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 4.1501 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4411 2.9357 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 52 1 0 0 0 0
3 22 2 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 25 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 24 1 0 0 0 0
7 27 2 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 23 2 0 0 0 0
18 25 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 26 2 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-quinolin-4-ylpropanoate
4.2 InChl
InChI=1S/C24H26N2O5/c1-30-22(28)14-19(17-9-10-25-20-8-4-3-7-18(17)20)24-23(29)21(27)13-16(31-24)15-26-11-5-2-6-12-26/h3-4,7-10,13,19,29H,2,5-6,11-12,14-15H2,1H3
4.3 InChlKey
ROTOAZPLGYQGEV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CC(C1=CC=NC2=CC=CC=C12)C3=C(C(=O)C=C(O3)CN4CCCCC4)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
