3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-1.8780 1.9300 -1.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 2.7465 0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 -1.4216 -1.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -0.5866 0.4188 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 1.6145 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 0.1109 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 -2.7785 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4071 -1.2943 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 -3.2814 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 2.2805 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2622 1.8525 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 -0.4237 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2047 0.9236 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7794 1.3898 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 -0.8347 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1845 0.5347 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 -2.6343 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 -1.2958 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 -1.9144 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 3.0821 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2499 2.0705 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5003 -0.0570 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 -0.3405 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 -3.3226 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3211 -3.0275 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 -4.3645 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7935 -3.1193 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 1.9092 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 2.1001 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 3.3642 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 2.9229 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 1.3448 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 1.5067 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -0.7747 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -0.5908 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2993 -1.5314 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 0.9062 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 -2.7888 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1893 -1.7604 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 3.6229 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4506 3.7400 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide
4.2 InChl
InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)/b6-4+
4.3 InChlKey
CSGDXLXTJVRNEA-GQCTYLIASA-N
4.4 Canonical SMILES
CC(C)CNC(=O)C=CCCC1=CC2=C(C=C1)OCO2
4.5 lsomeric SMILES
CC(C)CNC(=O)/C=C/CCC1=CC2=C(C=C1)OCO2
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 荜茇 |
Piperis Longi Fructus |
- |
| 瘤突胡椒 |
Tuberculate Pepper |
Piper tuberculatum |
7. 相关靶点
8. 相关疾病
