3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-3.6029 0.8882 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 1.1641 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 1.1585 -0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 3.1153 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 2.5265 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 2.5854 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0775 1.3614 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7867 3.1407 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 1.4285 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 0.8106 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0674 2.5900 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6838 0.5567 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 -0.9269 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 -0.5241 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8721 -1.0266 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9339 -1.7227 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 -1.6279 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9484 -1.5562 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 -3.0208 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0009 -2.9490 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0212 -2.1476 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1631 -2.1428 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 -3.6814 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5130 4.2078 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 2.9241 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 2.8150 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 3.0699 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 0.8772 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5764 4.0475 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 0.6027 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 -0.0801 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 3.0711 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 -0.7604 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 -1.0329 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8300 -0.7912 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 -1.1557 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8594 -1.0007 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 -3.5921 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9430 -3.4636 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1146 -3.2386 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8260 -1.8261 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9810 -1.7178 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0988 -1.7116 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -1.8367 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2406 -3.2336 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 -4.7661 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]benzamide
4.2 InChl
InChI=1S/C20H23NO2/c1-16(2)13-15-23-19-10-8-17(9-11-19)12-14-21-20(22)18-6-4-3-5-7-18/h3-11,13H,12,14-15H2,1-2H3,(H,21,22)
4.3 InChlKey
YTMPRFNRITVZFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)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
