3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-5.8269 0.5562 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 1.1347 -1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2516 1.4202 -0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 1.6666 -0.2249 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 3.5626 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 2.2438 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 3.4327 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 1.7288 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2963 2.9187 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 0.5655 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4440 -0.6802 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 -3.6737 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 -3.1079 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3410 -2.7418 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 -1.7867 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -3.3422 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1259 -2.4471 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -1.9034 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -1.0327 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3136 0.4253 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2037 -0.3797 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2359 0.5884 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 -0.8661 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0995 -0.0448 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8653 1.7630 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 4.3521 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 3.8609 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 2.3706 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2719 1.4959 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9217 2.7388 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 4.4029 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 0.7519 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 2.4046 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5697 3.6480 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1689 2.7897 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 -0.6539 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 -3.8705 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 -4.6409 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 -3.8221 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7879 -3.0246 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 -2.5584 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5164 -1.7690 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3178 -1.7638 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1694 -3.5248 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 -4.3148 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 -2.2897 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -2.1125 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 -0.4608 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8592 -1.3755 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8288 0.0858 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7430 2.8504 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6662 1.4581 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 22 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 15 2 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 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)-1-piperidin-1-ylnona-2,8-dien-1-one
4.2 InChl
InChI=1S/C21H27NO3/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/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+
4.3 InChlKey
PKLGRWSJBLGIBF-JMQWPVDRSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3
4.5 lsomeric SMILES
C1CCN(CC1)C(=O)/C=C/CCCC/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
