3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
1.8276 -1.3056 0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -1.4861 -0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 2.5363 -0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5421 -2.2586 0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 -0.2023 -0.1281 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8295 1.2528 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4661 0.5559 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3014 1.4127 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9098 0.4352 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7554 2.6683 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 0.1538 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 0.3671 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 -0.4791 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 -0.2659 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 -0.6890 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1782 -1.7128 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 -2.3389 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4995 -3.6166 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2585 -2.2487 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 -3.5663 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5190 -1.6005 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 0.7021 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 2.0475 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8863 0.2098 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5168 2.9258 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9671 1.0882 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7824 2.4461 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3729 2.9690 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6097 2.0255 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4284 0.4446 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2761 1.9150 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9005 0.8890 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7205 0.3709 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9636 -0.5895 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9705 3.2652 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7041 3.2030 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5435 2.6487 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1994 0.2905 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4753 0.6873 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1063 -0.7837 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 -0.4267 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 -0.8498 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 -2.4614 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 -4.4856 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5419 -4.3918 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 0.2278 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1147 -0.8226 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3807 3.9850 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9533 0.7161 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6240 3.1299 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4152 3.2897 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8289 3.8177 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 2.1528 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 21 2 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 45 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(4-tert-butylphenoxy)methyl]-N-(2-methoxyphenyl)furan-2-carboxamide
4.2 InChl
InChI=1S/C23H25NO4/c1-23(2,3)16-9-11-17(12-10-16)27-15-18-13-14-21(28-18)22(25)24-19-7-5-6-8-20(19)26-4/h5-14H,15H2,1-4H3,(H,24,25)
4.3 InChlKey
RBSDVWVKQTUBGE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)OCC2=CC=C(O2)C(=O)NC3=CC=CC=C3OC
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
