3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
6.0734 0.1496 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 -1.4723 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8770 1.4486 -1.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3781 2.3394 0.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 1.8222 0.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 -1.8506 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 -4.0933 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2590 1.5694 0.2799 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 2.0526 -0.2446 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8190 2.2079 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 3.2966 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 0.8798 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 2.8499 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 0.4772 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 1.6812 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6331 1.4267 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5193 1.5881 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 0.5342 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9709 0.7124 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 -0.8203 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5389 -0.5154 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2336 -1.6612 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4733 -0.0800 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9419 -0.7622 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1181 1.6677 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7482 0.4863 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3293 -1.7471 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -2.3920 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7807 -1.5332 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7962 -2.5636 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 -3.2085 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 2.9408 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0176 -3.2943 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -4.1366 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4016 2.5208 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 4.2176 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4811 3.5336 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2398 0.9873 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 0.0775 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3361 3.6194 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 2.7205 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7170 0.2488 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -0.4315 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 2.1756 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 2.5745 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 1.3761 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0471 0.5630 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7385 0.1526 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8279 0.3974 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 -1.1870 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7055 -2.3349 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1989 -2.1895 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5037 -1.7859 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8442 -1.7445 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4577 -2.5833 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 -3.7750 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9649 2.7855 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6141 3.6568 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6429 3.3865 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 -4.8203 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -4.5477 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 -3.1578 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 24 2 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 32 1 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 33 2 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[[2-[2-(4-methoxyphenyl)-5-methyl-7-oxofuro[3,2-b]pyran-3-yl]acetyl]amino]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C25H28N2O7/c1-4-32-25(30)27-11-9-17(10-12-27)26-21(29)14-19-22(16-5-7-18(31-3)8-6-16)34-24-20(28)13-15(2)33-23(19)24/h5-8,13,17H,4,9-12,14H2,1-3H3,(H,26,29)
4.3 InChlKey
SXOFSIOHDGKSGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCC(CC1)NC(=O)CC2=C(OC3=C2OC(=CC3=O)C)C4=CC=C(C=C4)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
