3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
-4.2011 1.7734 1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4586 3.2595 -0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 -0.7936 0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1799 0.6015 -0.8249 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 -4.5273 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -3.5463 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 2.7127 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 -4.1122 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -3.3772 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2246 1.5801 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 3.4395 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9294 3.7079 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 -2.7753 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5882 -2.4754 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 -0.4057 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 -1.7305 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 -0.5102 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 -1.3540 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7314 1.2307 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1658 -0.0206 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8785 2.0792 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 0.4614 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 1.7233 -1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 3.0591 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 -5.5108 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 -4.6604 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0778 -2.5711 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 -3.9240 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5014 2.2842 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4214 -4.8637 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 -4.1281 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 1.9728 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1089 1.0746 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 -2.9836 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 -4.3545 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7955 3.8488 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 4.2716 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 2.7738 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2510 4.1800 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7957 3.2035 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 4.4980 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8797 -2.7142 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 0.7538 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1964 -2.7870 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 -1.8443 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 -1.0399 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0545 -0.6450 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 0.1614 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5865 2.3946 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 3.8425 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7298 3.1502 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 17 2 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 42 1 0 0 0 0
14 18 2 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide
4.2 InChl
InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+
4.3 InChlKey
PAXQNYHJDFKFEU-FIFLTTCUSA-N
4.4 Canonical SMILES
CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2
4.5 lsomeric SMILES
CC(C)CNC(=O)/C=C/CCCC/C=C/C1=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 |
| 长果荜茇 |
Petrofracted Pepper |
Piper retrofractum |
7. 相关靶点
8. 相关疾病
