3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
5.0066 -2.7384 1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5873 -3.0497 -0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8296 -0.0072 1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1336 -1.1471 -0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6106 3.1926 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1042 4.5471 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5756 -3.5537 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0180 3.2898 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 4.5280 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0779 -2.1130 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2791 -3.7401 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3520 -3.9264 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 1.9726 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 3.6120 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 0.5252 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8804 1.7967 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 -1.6474 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 -0.4742 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9949 -1.8252 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5284 0.3585 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2358 -0.8396 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5859 -0.1644 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0918 2.5999 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9562 -3.6230 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6425 0.7094 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 1.7177 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 2.8503 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 2.4418 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 4.8768 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 5.2973 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3377 -4.2250 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5845 4.0734 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 3.5868 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3882 4.2623 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 5.5433 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3106 -1.9019 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0039 -1.9801 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 -3.1450 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 -3.4569 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 -4.7903 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0895 -4.9864 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2616 -3.7597 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5410 -3.3482 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 1.1537 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9120 -1.1722 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 3.8080 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 2.6409 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 -0.3747 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7015 1.1488 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9478 -0.9837 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 2.4136 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7325 -3.8805 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4362 -4.5404 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 0.5075 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1926 1.9075 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 22 2 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 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 31 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
8 33 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 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 2 0 0 0 0
13 44 1 0 0 0 0
14 23 2 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
4.2 InChl
InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)/b8-6+,11-9+,12-10+
4.3 InChlKey
RPOYGOULCHMVBB-ADDDGJNWSA-N
4.4 Canonical SMILES
CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2
4.5 lsomeric SMILES
CC(C)CNC(=O)/C=C/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 |
| 葛花 |
flower bud of lobed kudzuvine |
flos puerariae lobatae |
| 胡椒 |
Pepper Fruit |
Fructus Piperis |
7. 相关靶点
8. 相关疾病
