3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-1.9319 1.9826 0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3232 -0.2354 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4961 -0.3642 -3.0873 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 -1.4383 3.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2340 -0.6512 2.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 2.0624 2.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 4.0231 -1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 -1.7874 -1.5490 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6098 -2.6975 -1.4065 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1161 -4.1385 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5779 -2.1510 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 -5.1216 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8636 -4.6431 -2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7644 0.1194 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -0.6836 -2.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 0.7307 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 -2.0422 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 -1.7566 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 0.5333 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3142 1.6261 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 -1.5396 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1024 1.3024 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 -1.2539 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3570 -1.1454 1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0341 2.2417 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 1.3821 1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3230 -0.2161 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 0.5190 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 2.0385 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 3.0429 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 2.6364 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 3.6408 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4978 -1.0920 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 3.4374 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 -1.8629 3.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 -0.2712 1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 3.7728 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 -2.7264 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4164 -4.1572 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3197 -1.9334 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 -6.1418 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 -4.8739 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 -5.1237 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 -4.6290 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 -4.0296 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1760 -5.6711 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -0.5554 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 0.8978 -3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 -2.3521 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 -1.8345 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7264 -0.9660 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0489 0.5141 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 1.4171 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 3.2165 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0051 2.4355 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 4.2648 -2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9690 -0.7806 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2575 -1.0538 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1742 -2.1325 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 -2.9322 3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 -1.2456 3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -1.7149 4.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 0.0984 2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4623 0.5544 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0762 -1.1292 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 4.3157 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 2.7112 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3987 4.1665 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 35 1 0 0 0 0
5 24 1 0 0 0 0
5 36 1 0 0 0 0
6 26 2 0 0 0 0
7 34 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
18 23 2 0 0 0 0
18 50 1 0 0 0 0
19 22 2 0 0 0 0
20 25 1 0 0 0 0
21 24 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 33 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 34 2 0 0 0 0
31 55 1 0 0 0 0
32 34 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-[2-(4-methoxyphenyl)-5-methyl-7-oxofuro[3,2-b]pyran-3-yl]acetamide
4.2 InChl
InChI=1S/C29H31NO7/c1-16(2)26(19-9-12-23(34-5)24(14-19)35-6)30-25(32)15-21-27(18-7-10-20(33-4)11-8-18)37-29-22(31)13-17(3)36-28(21)29/h7-14,16,26H,15H2,1-6H3,(H,30,32)
4.3 InChlKey
ZJVNQHLILMMFCX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C(=C(O2)C3=CC=C(C=C3)OC)CC(=O)NC(C4=CC(=C(C=C4)OC)OC)C(C)C
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
