3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-4.3124 -1.4885 1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 2.5081 -1.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 3.5784 0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3858 0.3859 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6362 3.2759 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 2.4502 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 2.5645 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4276 1.0360 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9698 1.1374 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 -0.8662 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 -1.4983 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -2.3193 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -4.5017 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 -4.1262 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 -2.9836 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 -0.4348 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 1.6357 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 -3.8082 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 2.2469 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 0.2860 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7222 -2.6531 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 -1.8777 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0715 0.1736 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 1.5420 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3429 3.7370 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 4.2623 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 3.4384 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8439 2.9376 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 2.4043 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6299 2.5349 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3439 3.1311 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6531 0.4515 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3383 1.0587 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 1.1501 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 0.6615 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 -1.3278 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 -2.4996 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 -5.5845 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9975 -4.2814 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 -4.6699 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5436 -4.4594 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 -2.7903 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 -4.0113 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 -0.1446 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -2.2570 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1420 -2.3230 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4386 -0.4020 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9144 2.0273 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 4.1263 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 4.4658 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 21 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 43 1 0 0 0 0
19 24 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one
4.2 InChl
InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2+,10-6+,11-7+
4.3 InChlKey
KAYVDASZRFLFRZ-PQECNABGSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3
4.5 lsomeric SMILES
C1CCN(CC1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3
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 |
- |
7. 相关靶点
8. 相关疾病
