3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-2.2531 2.5308 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 2.1964 0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9186 -0.7984 1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4370 0.4510 -0.8204 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 -2.8851 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3855 -2.3273 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 -4.1327 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 -1.1341 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 -3.9150 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4986 2.6489 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2614 1.5906 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 0.1539 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6475 -1.3292 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 1.2137 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 1.0229 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 -2.8313 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3023 3.1580 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 3.8211 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4932 -0.2384 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4259 -1.6876 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3393 -0.6557 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 3.1475 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 -3.1447 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 -2.0960 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -2.0406 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9632 -3.1187 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4919 -4.4560 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 -4.9508 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -4.8448 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 -3.7018 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1173 2.1912 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1329 1.2441 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 2.0086 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 0.3208 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 -2.3341 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 -3.0208 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 3.5835 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7689 3.9385 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5827 2.3579 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8000 4.3273 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 3.4722 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8506 4.5575 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5490 -0.3846 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 0.4827 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9411 -1.4924 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 3.8217 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 3.7367 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 21 2 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 19 2 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 3 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide
4.2 InChl
InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20)
4.3 InChlKey
PWLZXPUSJOUTMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2
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
